Crystallography Open Database

Information card for entry 1571029

Preview

Coordinates	1571029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81.5 H78 B4 F6 Mo2 N20 O4 S2
Calculated formula	C81.5 H78 B4 F6 Mo2 N20 O4 S2
Title of publication	Oxidation-induced ambiphilicity triggers N-N bond formation and dinitrogen release in octahedral terminal molybdenum(v) nitrido complexes.
Authors of publication	Almquist, C. Christopher; Rajeshkumar, Thayalan; Jayaweera, H. D. A. Chathumal; Removski, Nicole; Zhou, Wen; Gelfand, Benjamin S.; Maron, Laurent; Piers, Warren E.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5152 - 5162
a	17.5414 ± 0.0008 Å
b	23.6171 ± 0.001 Å
c	20.4202 ± 0.0009 Å
α	90°
β	90.386 ± 0.003°
γ	90°
Cell volume	8459.4 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291576 (current)	2024-05-05	cif/ Updating files of 1571025, 1571026, 1571027, 1571028, 1571029, 1571030, 1571031, 1571032, 1571033, 1571034, 1571035, 1571036, 1571037 Original log message: Adding full bibliography for 1571025--1571037.cif.	1571029.cif
289851	2024-02-17	cif/ Adding structures of 1571025, 1571026, 1571027, 1571028, 1571029, 1571030, 1571031, 1571032, 1571033, 1571034, 1571035, 1571036, 1571037 via cif-deposit CGI script.	1571029.cif