Crystallography Open Database

Information card for entry 7121278

Preview

Coordinates	7121278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Br
Formula	C27 H52 Br N3 Ni O0 P2
Calculated formula	C27 H52 Br N3 Ni P2
SMILES	Br[Ni]12N3C(=N[P]1(C(C)(C)C)C(C)(C)C)C(C=C(C3=N[P]2(C(C)(C)C)C(C)(C)C)CC)(CC)CC
Title of publication	Nitrogen atom transfer mediated by a new PN<sup>3</sup>P-pincer nickel core via a putative nitrido nickel intermediate.
Authors of publication	Yao, Changguang; Wang, Xiufang; Huang, Kuo-Wei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	3940 - 3943
a	18.6867 ± 0.0007 Å
b	10.6672 ± 0.0004 Å
c	15.862 ± 0.0006 Å
α	90°
β	93.817 ± 0.001°
γ	90°
Cell volume	3154.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0428
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228080 (current)	2019-11-17	cif/ Updating files of 7121278, 7121279, 7121280, 7121281, 7121282, 7121283 Original log message: Adding full bibliography for 7121278--7121283.cif.	7121278.cif
206405	2018-02-14	cif/ Adding structures of 7121278, 7121279, 7121280, 7121281, 7121282, 7121283 via cif-deposit CGI script.	7121278.cif