Crystallography Open Database

Information card for entry 2105087

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Structure parameters

Formula	C44 H42 Br5 Fe3 N6 Ni O4
Calculated formula	C44 H42 Br5 Fe3 N6 Ni O4
Title of publication	Detailed example of the identification and crystallographic analysis of a pseudo-merohedrally twinned crystal
Authors of publication	Guzei, Ilia; Herbst-Irmer, Regine; Munyaneza, Apollinaire; Darkwa, James
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	150 - 157
a	15.2181 ± 0.0003 Å
b	22.008 ± 0.0003 Å
c	16.0005 ± 0.0003 Å
α	90°
β	118.393 ± 0.002°
γ	90°
Cell volume	4714.25 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105087.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2105087.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105087.cif
55626	2012-05-05	cif/ Adding structures of 2105087 via cif-deposit CGI script.	2105087.cif