Crystallography Open Database

Information card for entry 4129258

Preview

Coordinates	4129258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.67 H46 F6 Mo N2.33 O6 P2 S2
Calculated formula	C36.6667 H46.9999 F6 Mo N2.33333 O6 P2 S2
Title of publication	Molybdenum catalyzed ammonia borane dehydrogenation: oxidation state specific mechanisms.
Authors of publication	Buss, Joshua A.; Edouard, Guy A.; Cheng, Christine; Shi, Jade; Agapie, Theodor
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11272 - 11275
a	32.0444 ± 0.001 Å
b	32.0444 ± 0.001 Å
c	21.1665 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	18822.8 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
240024 (current)	2019-11-25	cif/ Adding structures of 4129256, 4129257, 4129258, 4129259, 4129260, 4129261 via cif-deposit CGI script.	4129258.cif