Crystallography Open Database

Information card for entry 4126047

Preview

Coordinates	4126047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Mo N2 O P2
Calculated formula	C36 H38 Mo N2 O P2
SMILES	[MoH]12345([P]6(c7ccccc7)CN(Cc7ccccc7)C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]3[cH]2[cH]4[cH]51
Title of publication	Reversible Heterolytic Cleavage of the H-H Bond by Molybdenum Complexes: Controlling the Dynamics of Exchange Between Proton and Hydride.
Authors of publication	Zhang, Shaoguang; Appel, Aaron M.; Bullock, R. Morris
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	21
Pages of publication	7376 - 7387
a	9.1514 ± 0.0003 Å
b	10.2736 ± 0.0003 Å
c	18.5352 ± 0.0006 Å
α	92.4907 ± 0.0018°
β	90.7171 ± 0.0016°
γ	114.438 ± 0.0014°
Cell volume	1584.13 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0515
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
197447 (current)	2017-06-05	cif/ Updating files of 4126047, 4126048, 4126049, 4126050, 4126051, 4126052, 4126053, 4126054, 4126055, 4126056, 4126057, 4126058, 4126059 Original log message: Adding full bibliography for 4126047--4126059.cif.	4126047.cif
196795	2017-05-20	cif/ Adding structures of 4126047, 4126048, 4126049, 4126050, 4126051, 4126052, 4126053, 4126054, 4126055, 4126056, 4126057, 4126058, 4126059 via cif-deposit CGI script.	4126047.cif