Crystallography Open Database

Information card for entry 1540463

Preview

Coordinates	1540463.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jonsc02
Chemical name	(3,5-t-Bu2-t-BuPOCOP)Ni-H
Formula	C30 H56 Ni O2 P2
Calculated formula	C30 H56 Ni O2 P2
SMILES	[NiH]12[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)c(cc3C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Authors of publication	Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	117
a	15.131 ± 0.003 Å
b	12.589 ± 0.002 Å
c	17.529 ± 0.003 Å
α	90°
β	106.717 ± 0.004°
γ	90°
Cell volume	3197.9 ± 1 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
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	0.0988
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
175921 (current)	2016-02-04	cif/ Updating files of 1540459, 1540460, 1540461, 1540462, 1540463, 1540464 Original log message: Adding full bibliography for 1540459--1540464.cif.	1540463.cif
169875	2015-10-30	cif/ Adding structures of 1540459, 1540460, 1540461, 1540462, 1540463, 1540464 via cif-deposit CGI script.	1540463.cif