Crystallography Open Database

Information card for entry 4333882

Preview

Coordinates	4333882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H54 Cl N O P2 Pd
Calculated formula	C50 H54 Cl N O P2 Pd
SMILES	[Pd]12(Cl)[P](Cc3cc(cc4c5c(n2c34)c(cc(c5)C(C)(C)C)C[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.O1CCCC1
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	12.7237 ± 0.0004 Å
b	13.9205 ± 0.0005 Å
c	14.7922 ± 0.0004 Å
α	63.244 ± 0.003°
β	75.697 ± 0.003°
γ	68.328 ± 0.003°
Cell volume	2163.78 ± 0.14 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0366
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4333882.cif
99690	2014-02-03	cif/ Adding structures of 4333882 via cif-deposit CGI script.	4333882.cif