Crystallography Open Database

Information card for entry 1513608

Preview

Coordinates	1513608.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MesDPBPhHNiSiHPh2
Formula	C60 H54 B Ni P2 Si
Calculated formula	C60 H54 B Ni P2 Si
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3[B]([H]2)(c2c(cc(cc2C)C)C)c2ccccc2[P]1(c1ccccc1)c1ccccc1)[SiH](c1ccccc1)c1ccccc1.c1ccccc1
Title of publication	Facile Si‒H bond activation and hydrosilylation catalysis mediated by a nickel‒borane complex
Authors of publication	MacMillan, Samantha N.; Hill Harman, W.; Peters, Jonas C.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	590
a	12.1452 ± 0.0006 Å
b	20.3316 ± 0.001 Å
c	21.4335 ± 0.0011 Å
α	69.986 ± 0.003°
β	77.017 ± 0.003°
γ	82.18 ± 0.003°
Cell volume	4835.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513608.cif
105085	2014-03-11	cif/ Adding structures of 1513607, 1513608, 1513609 via cif-deposit CGI script.	1513608.cif