Crystallography Open Database

Information card for entry 4129261

Preview

Coordinates	4129261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H71 B Mo O P2
Calculated formula	C58 H71 B Mo O P2
SMILES	[MoH3]1234567[P](c8c([c]92[cH]7[cH]6[c]5([cH]4[cH]39)c2c([P]1(C(C)C)C(C)C)cccc2)cccc8)(C(C)C)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
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	11.1314 ± 0.0005 Å
b	17.1403 ± 0.0008 Å
c	26.9594 ± 0.0012 Å
α	90°
β	94.544 ± 0.002°
γ	90°
Cell volume	5127.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0726
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4129261.cif