Crystallography Open Database

Information card for entry 4333887

Preview

Coordinates	4333887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H70 Br N Ni P2
Calculated formula	C59 H70 Br N Ni P2
SMILES	Br[Ni]12[P]3(Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C[P]21[C@@H](CC[C@H]2c1ccccc1)c1ccccc1)C(C)(C)C)[C@@H](CC[C@H]3c1ccccc1)c1ccccc1.CCCCC
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	10.0831 ± 0.0007 Å
b	20.009 ± 0.0011 Å
c	25.1315 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5070.3 ± 0.5 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179441 (current)	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.	4333887.cif
99695	2014-02-03	cif/ Adding structures of 4333887 via cif-deposit CGI script.	4333887.cif