Crystallography Open Database

Information card for entry 4333985

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Structure parameters

Formula	C54 H94 Co Na O6 Si4
Calculated formula	C54 H94 Co Na O6 Si4
SMILES	[c]12([cH]3[c]4([c]56[c]1([Co]17892346[cH]2[c]1([c]17cccc[c]81[c]29[Si](C)(C)C)[Si](C)(C)C)cccc5)[Si](C)(C)C)[Si](C)(C)C.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Synthesis of a Bis(indenyl) Co(I) Anion: A Reactive Source of a 14 Electron Indenyl Co(I) Equivalent
Authors of publication	Fernando Hung-Low; Christopher A. Bradley
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2446 - 2457
a	11.4225 ± 0.0002 Å
b	14.8087 ± 0.0003 Å
c	18.6954 ± 0.0003 Å
α	70.642 ± 0.001°
β	84.366 ± 0.001°
γ	82.92 ± 0.001°
Cell volume	2955.29 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1203
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333985.cif
179442	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333985.cif
99794	2014-02-03	cif/ Adding structures of 4333985 via cif-deposit CGI script.	4333985.cif