Crystallography Open Database

Information card for entry 4086394

Preview

Coordinates	4086394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	wb21jul14
Formula	C32 H35 Mo N O2 P2
Calculated formula	C32 H35 Mo N O2 P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)CC[N]23CC[P](c4ccccc4)(c4ccccc4)[Mo]4513([CH2]=[CH2]4)(C2)OC=[O]5
Title of publication	Synthesis and Characterization of Pincer-Molybdenum Precatalysts for CO2Hydrogenation
Authors of publication	Zhang, Yuanyuan; Williard, Paul G.; Bernskoetter, Wesley H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	6
Pages of publication	860
a	12.9474 ± 0.0006 Å
b	18.0247 ± 0.0008 Å
c	13.6257 ± 0.0007 Å
α	90°
β	116.314 ± 0.0013°
γ	90°
Cell volume	2850.4 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 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	0.052
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182512 (current)	2016-05-04	cif/ Updating files of 4086393, 4086394 Original log message: Adding full bibliography for 4086393--4086394.cif.	4086394.cif
174629	2016-01-21	cif/ Adding structures of 4086394 via cif-deposit CGI script.	4086394.cif