Crystallography Open Database

Information card for entry 7121279

Preview

Coordinates	7121279.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex-5
Formula	C28 H52 N4 Ni O0 P2
Calculated formula	C28 H52 N4 Ni P2
SMILES	C12=N[P](C(C)(C)C)(C(C)(C)C)[Ni]3(C#N)N2C(=N[P]3(C(C)(C)C)C(C)(C)C)C(=CC1(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	18.4429 ± 0.0004 Å
b	10.992 ± 0.0003 Å
c	15.5534 ± 0.0004 Å
α	90°
β	93.613 ± 0.001°
γ	90°
Cell volume	3146.79 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0538
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7121279.cif
206405	2018-02-14	cif/ Adding structures of 7121278, 7121279, 7121280, 7121281, 7121282, 7121283 via cif-deposit CGI script.	7121279.cif