Crystallography Open Database

Information card for entry 1519146

1519145 << 1519146 >> 1519147

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Coordinates	1519146.cif
External links	PubChem

Structure parameters

Formula	C74 H82 B2 Cl6 Co N12
Calculated formula	C74 H82 B2 Cl6 Co N12
SMILES	[Co]1234([n]5n(c(c(c5C)Cc5ccccc5)C)[BH](n5[n]1c(c(c5C)Cc1ccccc1)C)n1c(c(c([n]31)C)Cc1ccccc1)C)[n]1n(c(C)c(c1C)Cc1ccccc1)[BH](n1[n]2c(C)c(Cc2ccccc2)c1C)n1c(c(c([n]41)C)Cc1ccccc1)C.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	C74H81B2Cl6CoN12
Authors of publication	McCleverty, Jon A.; Coles, Simon J.; Malik, K.M. Abdul; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1035
a	13.114 ± 0.002 Å
b	13.235 ± 0.003 Å
c	22.903 ± 0.001 Å
α	96.18 ± 0.03°
β	96.19 ± 0.01°
γ	113.35 ± 0.02°
Cell volume	3578.7 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519146.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519146.cif
135458	2015-04-30	cif/ Adding structures of 1519146 via cif-deposit CGI script.	1519146.cif