nickelocene (CHEBI:30679)

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CHEBI:30679 - nickelocene

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ChEBI Name	nickelocene

ChEBI ID	CHEBI:30679

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	eMolecules:28206000

Download	Molfile XML SDF

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The Resolver thinks Mol

Marvin 09080515483D

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Time for openFile(

Marvin 09080515483D

21 30 0 0 0 0 999 V2000

2.1873 -2.5005 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0

1.1226 -0.9552 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0

2.0682 -0.6296 -0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0

3.1351 -0.8295 0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0

2.8489 -1.2880 1.3523 C 0 0 1 0 0 0 0 0 0 0 0 0

1.6097 -1.3704 1.4379 C 0 0 2 0 0 0 0 0 0 0 0 0

0.2473 -0.9218 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0

2.0644 -0.3623 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0

3.8223 -0.7006 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0

3.3752 -1.5077 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2230 -1.6712 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0

3.2520 -4.0458 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0

2.3064 -4.3714 0.3876 C 0 0 2 0 0 0 0 0 0 0 0 0

1.2395 -4.1715 -0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0

1.5257 -3.7130 -1.3523 C 0 0 2 0 0 0 0 0 0 0 0 0

2.7649 -3.6305 -1.4379 C 0 0 1 0 0 0 0 0 0 0 0 0

4.1273 -4.0792 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0

2.3102 -4.6387 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5522 -4.3004 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9993 -3.4933 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1516 -3.3298 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0

16 21 1 0 0 0 0

15 20 1 0 0 0 0

15 16 1 0 0 0 0

14 19 1 0 0 0 0

14 15 1 0 0 0 0

13 18 1 0 0 0 0

13 14 1 0 0 0 0

12 17 1 0 0 0 0

12 16 1 0 0 0 0

12 13 1 0 0 0 0

6 11 1 0 0 0 0

5 10 1 0 0 0 0

5 6 1 0 0 0 0

4 9 1 0 0 0 0

4 5 1 0 0 0 0

3 8 1 0 0 0 0

3 4 1 0 0 0 0

2 7 1 0 0 0 0

2 6 1 0 0 0 0

2 3 1 0 0 0 0

1 16 1 0 0 0 0

1 15 1 0 0 0 0

1 14 1 0 0 0 0

1 13 1 0 0 0 0

1 12 1 0 0 0 0

1 6 1 0 0 0 0

1 5 1 0 0 0 0

1 4 1 0 0 0 0

1 3 1 0 0 0 0

1 2 1 0 0 0 0

M END): 21 ms

reading 21 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

21 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C10H10Ni

Net Charge

Average Mass

188.87980

Monoisotopic Mass

188.01359

InChI

InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;

InChIKey

FOOKRXHSBKEWSE-UHFFFAOYSA-N

SMILES

C12C3C4C5C1[Ni]23451234C5C1C2C3C45

ChEBI Ontology
Outgoing	nickelocene (CHEBI:30679) is a bis(η⁵-cyclopentadienyl)metal(II) (CHEBI:51002) nickelocene (CHEBI:30679) is a nickel coordination entity (CHEBI:35438)

IUPAC Names

bis(η⁵-cyclopentadienyl)nickel

bis(η⁵-cyclopentadienyl)nickel(II)

nickelocene

Synonyms	Sources
[Ni(η⁵-C₅H₅)₂]	IUPAC
bis(η⁵-2,4-cyclopentadien-1-yl)nickel	NIST Chemistry WebBook
di-π-cyclopentadienylnickel	NIST Chemistry WebBook
Nickelocen	ChEBI

Registry Numbers	Types	Sources
1271-28-9	CAS Registry Number	NIST Chemistry WebBook
1271-28-9	CAS Registry Number	ChemIDplus
3412	Gmelin Registry Number	Gmelin

Last Modified

13 January 2009

CHEBI:30679 - nickelocene

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