Crystallography Open Database

Information card for entry 4134747

Preview

Coordinates	4134747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Ni P2 S Si
Calculated formula	C36 H44 Ni P2 S Si
SMILES	[Ni]123[P](C(C)C)(C(C)C)c4ccccc4[Si]2(c2c([P]3(C(C)C)C(C)C)cccc2)c2cccc(c3ccccc3)c2S1
Title of publication	H<sub>2</sub> Evolution from a Thiolate-Bound Ni(III) Hydride.
Authors of publication	Gu, Nina X.; Oyala, Paul H.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	17
Pages of publication	7827 - 7835
a	10.6333 ± 0.0009 Å
b	23.759 ± 0.004 Å
c	13.7441 ± 0.0013 Å
α	90°
β	107.008 ± 0.006°
γ	90°
Cell volume	3320.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0597
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
251440 (current)	2020-05-04	cif/ Updating files of 4134744, 4134745, 4134746, 4134747, 4134748, 4134749 Original log message: Adding full bibliography for 4134744--4134749.cif.	4134747.cif
250926	2020-04-18	cif/ Adding structures of 4134744, 4134745, 4134746, 4134747, 4134748, 4134749 via cif-deposit CGI script.	4134747.cif