Crystallography Open Database

Information card for entry 7700736

Preview

Coordinates	7700736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H57 F3 N3 Ni O3 P2 S
Calculated formula	C31 H57 F3 N3 Ni O3 P2 S
Title of publication	Interrogating the steric outcome during H<sub>2</sub> heterolysis: in-plane steric effects in the regioselective protonation of the PN<sup>3</sup>P-pincer ligand.
Authors of publication	Yao, Changguang; Zhang, Tonghuan; Zhou, Chunhui; Huang, Kuo-Wei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	34
Pages of publication	12817 - 12821
a	15.1132 ± 0.0018 Å
b	12.964 ± 0.0017 Å
c	19.891 ± 0.003 Å
α	90°
β	110.086 ± 0.003°
γ	90°
Cell volume	3660.2 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.04 K
Number of distinct elements	8
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	0.0352
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
224527 (current)	2019-11-08	cif/ Updating files of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 Original log message: Adding full bibliography for 7700730--7700736.cif.	7700736.cif
217412	2019-08-06	cif/ Adding structures of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 via cif-deposit CGI script.	7700736.cif