Crystallography Open Database

Information card for entry 4088980

Preview

Coordinates	4088980.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mn_carbamate
Chemical name	mn_carbamate_0ma
Formula	C39 H42 F6 N6 O4 P2 Ru S2
Calculated formula	C39 H42 F6 N6 O4 P2 Ru S2
SMILES	C12N3c4ccccc4N1CC[P]1(CCN4C(Nc5ccccc45)=[Ru]=241([n]1ccccc1c1cccc[n]41)OC3=O)c1ccccc1.CS(C)=O.CS(C)=O.[P](F)(F)(F)(F)(F)[F-]
Title of publication	H2 Production Mediated by CO2 via Initial Reduction to Formate
Authors of publication	Norris, Michael R.; Flowers, Sarah E.; Mathews, Ashley M.; Cossairt, Brandi M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2778
a	12.7105 ± 0.001 Å
b	25.453 ± 0.002 Å
c	12.529 ± 0.0009 Å
α	90°
β	94.334 ± 0.004°
γ	90°
Cell volume	4041.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0702
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
237907 (current)	2019-11-24	cif/ Adding structures of 4088978, 4088979, 4088980 via cif-deposit CGI script.	4088980.cif