Crystallography Open Database

Information card for entry 4107567

Preview

Coordinates	4107567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 Cl N Ni P2
Calculated formula	C26 H40 Cl N Ni P2
SMILES	[Ni]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)Cl
Title of publication	Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis
Authors of publication	Debashis Adhikari; Susanne Mossin; Falguni Basuli; John C. Huffman; Robert K. Szilagyi; Karsten Meyer; Daniel J. Mindiola
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3676 - 3682
a	16.1813 ± 0.0017 Å
b	11.1442 ± 0.001 Å
c	15.5555 ± 0.0016 Å
α	90°
β	106.818 ± 0.002°
γ	90°
Cell volume	2685.1 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107567.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107567.cif
55253	2012-05-04	cif/ Adding structures of 4107567 via cif-deposit CGI script.	4107567.cif