Crystallography Open Database

Information card for entry 7121281

Preview

Coordinates	7121281.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex-3b
Formula	C39 H64 N5 Ni P2
Calculated formula	C39 H64 N5 Ni P2
SMILES	C12=N[P](C(C)(C)C)(C(C)(C)C)[Ni]3(N2C(=N[P]3(C(C)(C)C)C(C)(C)C)C(=CC1(CC)CC)CC)N=C=Nc1c(cccc1C)C.c1ccccc1
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	8.5405 ± 0.0002 Å
b	23.6154 ± 0.0006 Å
c	41.0704 ± 0.001 Å
α	90°
β	90.8 ± 0.001°
γ	90°
Cell volume	8282.6 ± 0.4 Å³
Cell temperature	181 ± 2 K
Ambient diffraction temperature	181 ± 2 K
Number of distinct elements	5
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	0.107
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2501
Weighted residual factors for all reflections included in the refinement	0.2656
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7121281.cif
206540	2018-02-21	cif/7 Fixing some Z values and formulae	7121281.cif
206405	2018-02-14	cif/ Adding structures of 7121278, 7121279, 7121280, 7121281, 7121282, 7121283 via cif-deposit CGI script.	7121281.cif