Crystallography Open Database

Information card for entry 1564172

Preview

Coordinates	1564172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Mo N4 O5
Calculated formula	C6 H8 Mo N4 O5
SMILES	[Mo]12(=O)(OO1)(OO2)([n]1[nH]ccc1)[n]1[nH]ccc1
Title of publication	Oxidation of sulfides in aqueous media catalyzed by pyrazole-oxidoperoxido-molybdenum(VI) complexes
Authors of publication	Bruno, Sofia M.; Amarante, Tatiana R.; Almeida Paz, Filipe A.; Pillinger, Martyn; Valente, Anabela A.; Gonçalves, Isabel S.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	511
Pages of publication	119814
a	8.4202 ± 0.0006 Å
b	9.3491 ± 0.0006 Å
c	14.3933 ± 0.0009 Å
α	93.62 ± 0.002°
β	103.842 ± 0.002°
γ	98.215 ± 0.002°
Cell volume	1083.27 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0196
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
267559 (current)	2021-07-15	cif/ Adding structures of 1564172, 1564173 via cif-deposit CGI script.	1564172.cif