Crystallography Open Database

Information card for entry 7700730

Preview

Structure parameters

Formula	C45 H53 B F15 N3 Ni O P2
Calculated formula	C45 H53 B F15 N3 Ni O P2
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	19.7743 ± 0.0019 Å
b	13.4867 ± 0.0013 Å
c	20.419 ± 0.002 Å
α	90°
β	118.011 ± 0.005°
γ	90°
Cell volume	4807.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0452
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7700730.cif
224527	2019-11-08	cif/ Updating files of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 Original log message: Adding full bibliography for 7700730--7700736.cif.	7700730.cif
217412	2019-08-06	cif/ Adding structures of 7700730, 7700731, 7700732, 7700733, 7700734, 7700735, 7700736 via cif-deposit CGI script.	7700730.cif