Crystallography Open Database

Information card for entry 7117922

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Structure parameters

Formula	C57 H95 B2 Cr2 N12 O4.5
Calculated formula	C57 H95 B2 Cr2 N12 O4.5
Title of publication	Mechanism-based design of labile precursors for chromium(I) chemistry
Authors of publication	Eser S. Akturk; Glenn P. A. Yap; Klaus H. Theopold
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15402
a	12.973 ± 0.002 Å
b	14.797 ± 0.003 Å
c	18.908 ± 0.003 Å
α	71.013 ± 0.003°
β	74.824 ± 0.003°
γ	73.01 ± 0.003°
Cell volume	3226.1 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0736
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117922.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117922.cif
165893	2015-10-12	cif/ Adding structures of 7117916, 7117917, 7117918, 7117919, 7117920, 7117921, 7117922, 7117923, 7117924, 7117925 via cif-deposit CGI script.	7117922.cif