Crystallography Open Database

Information card for entry 4125467

Preview

Coordinates	4125467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H82 B F24 Mo N3 O P2
Calculated formula	C79 H82 B F24 Mo N3 O P2
Title of publication	Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo-NH3 Complex.
Authors of publication	Bhattacharya, Papri; Heiden, Zachariah M.; Wiedner, Eric S.; Raugei, Simone; Piro, Nicholas A.; Kassel, W. Scott; Bullock, R. Morris; Mock, Michael T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	2916 - 2919
a	18.6539 ± 0.0004 Å
b	20.3751 ± 0.0004 Å
c	20.911 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7947.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0539
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193476 (current)	2017-03-04	cif/ Updating files of 4125466, 4125467 Original log message: Adding full bibliography for 4125466--4125467.cif.	4125467.cif
192535	2017-03-01	cif/ Adding structures of 4125467 via cif-deposit CGI script.	4125467.cif