Crystallography Open Database

Information card for entry 4084476

Preview

Coordinates	4084476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Br N Ni O2 P2
Calculated formula	C40 H38 Br N Ni O P2
SMILES	Br[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c(P(=[N]1C(C)(C)C)(c1ccccc1)c1ccccc1)cccc2
Title of publication	Nickel Complexes Featuring Iminophosphorane‒Phenoxide Ligands for Catalytic Ethylene Dimerization
Authors of publication	Cheisson, Thibault; Cao, Thi-Phuong-Anh; Le Goff, Xavier F.; Auffrant, Audrey
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	21
Pages of publication	6193
a	9.656 ± 0.001 Å
b	12.252 ± 0.001 Å
c	17.162 ± 0.001 Å
α	92.016 ± 0.001°
β	96.257 ± 0.001°
γ	99.969 ± 0.001°
Cell volume	1984.8 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 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	0.0696
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178733 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/44.	4084476.cif
127198	2014-11-12	cif/ Updating files of 4084474, 4084475, 4084476 Original log message: Adding full bibliography for 4084474--4084476.cif.	4084476.cif
125181	2014-10-09	cif/ Adding structures of 4084474, 4084475, 4084476 via cif-deposit CGI script.	4084476.cif