Crystallography Open Database

Information card for entry 4086393

Preview

Coordinates	4086393.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	wb27may2
Formula	C33 H39 Mo N P2
Calculated formula	C33 H39 Mo N P2
SMILES	c1(ccccc1)[P]1(c2ccccc2)CC[N]23CC[P](c4ccccc4)(c4ccccc4)[Mo]4513([CH2]=[CH2]4)([CH2]=[CH2]5)[H]C2
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	10.3171 ± 0.0007 Å
b	15.3059 ± 0.0011 Å
c	18.2283 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2878.5 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4086393.cif
174628	2016-01-21	cif/ Adding structures of 4086393 via cif-deposit CGI script.	4086393.cif