Crystallography Open Database

Information card for entry 4131757

Preview

Coordinates	4131757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 F3 N2 O3 Os P3 S Si
Calculated formula	C37 H56 F3 N2 O3 Os P3 S Si
SMILES	[Os]123([P](c4c([Si]3(c3ccccc3[P]1(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C)=NN.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Catalytic Nitrogen-to-Ammonia Conversion by Osmium and Ruthenium Complexes.
Authors of publication	Fajardo, Jr, Javier; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	45
Pages of publication	16105 - 16108
a	22.2348 ± 0.0015 Å
b	12.2611 ± 0.0007 Å
c	15.1377 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4126.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	9
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	0.0367
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
241925 (current)	2019-11-25	cif/ Adding structures of 4131757 via cif-deposit CGI script.	4131757.cif