Crystallography Open Database

Information card for entry 1573267

Preview

Coordinates	1573267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H73 B Mo O2.5 P4
Calculated formula	C47 H73 B Mo O2.5 P4
SMILES	C1=[O][Mo]23(O1)([P](CC[P]3(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
Title of publication	Reactivity of metal hydrides with CO<sub>2</sub>: going beyond formate with a high-valent cationic pentahydride Mo(vi) complex.
Authors of publication	Queyriaux, Nicolas; Cabrera-Trujillo, Jorge J; Durvin, Nina; Vendier, Laure; Miqueu, Karinne; Simonneau, Antoine
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	48
Pages of publication	20582 - 20589
a	15.332 ± 0.003 Å
b	15.378 ± 0.003 Å
c	23.433 ± 0.005 Å
α	101.532 ± 0.006°
β	99.455 ± 0.005°
γ	108.14 ± 0.005°
Cell volume	4989.8 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2254
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1573267.cif
297099	2025-01-06	cif/ Updating files of 1573265, 1573266, 1573267, 1573268 Original log message: Adding full bibliography for 1573265--1573268.cif.	1573267.cif
296099	2024-11-26	cif/ Adding structures of 1573265, 1573266, 1573267, 1573268 via cif-deposit CGI script.	1573267.cif