Crystallography Open Database

Information card for entry 4332722

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Structure parameters

Formula	C40 H64 Cr N6
Calculated formula	C40 H64 Cr N6
SMILES	[Cr]1([n]2n1c(cc2C(C)(C)C)C(C)(C)C)([n]1ccc(cc1)C(C)(C)C)(n1c(cc(n1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C
Title of publication	Synthesis, Structure, and Properties of a Dimeric Chromium(II) Pyrazolato Complex with a Long Chromium−Chromium Distance. Maintenance of a Dimeric Structure in Solution and Interconversion between Dimeric and Monomeric Structures
Authors of publication	El-Kadri, Oussama M.; Heeg, Mary Jane; Winter, Charles H.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5278 - 5280
a	22.1187 ± 0.0005 Å
b	15.0113 ± 0.0004 Å
c	12.0885 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4013.75 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4332722.cif
179430	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 4/33/27.	4332722.cif
98507	2014-01-30	cif/ Adding structures of 4332722 via cif-deposit CGI script.	4332722.cif