Crystallography Open Database

Information card for entry 4107568

Preview

Coordinates	4107568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 Cl F3 N Ni O3 P2 S
Calculated formula	C27 H40 Cl F3 N Ni O3 P2 S
SMILES	[Ni]12(Cl)[P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
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	10.9057 ± 0.0009 Å
b	18.8042 ± 0.0015 Å
c	14.79 ± 0.0011 Å
α	90°
β	92.51 ± 0.002°
γ	90°
Cell volume	3030.1 ± 0.4 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	0.806
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4107568.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107568.cif
55254	2012-05-04	cif/ Adding structures of 4107568 via cif-deposit CGI script.	4107568.cif