Crystallography Open Database

Information card for entry 4333884

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Structure parameters

Formula	C47 H47 Br Cl3 N Ni P2
Calculated formula	C47 H47 Br Cl3 N Ni P2
Title of publication	Achiral and Chiral PNP-Pincer Ligands with a Carbazole Backbone: Coordination Chemistry with d8 Transition Metals
Authors of publication	Nora Grüger; Lara-Isabel Rodríguez; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2050 - 2059
a	12.639 ± 0.006 Å
b	14.01 ± 0.007 Å
c	14.816 ± 0.008 Å
α	62.554 ± 0.011°
β	76.346 ± 0.01°
γ	68.73 ± 0.013°
Cell volume	2162.1 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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.	4333884.cif
179441	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 4/33/38.	4333884.cif
99692	2014-02-03	cif/ Adding structures of 4333884 via cif-deposit CGI script.	4333884.cif