Crystallography Open Database

Information card for entry 2242700

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Structure parameters

Common name	Bis(diisopropylammonium) molybdate
Chemical name	Bis(diisopropylazanium tetraoxomolybdate
Formula	C12 H32 Mo N2 O4
Calculated formula	C12 H32 Mo N2 O4
SMILES	[Mo](=O)(=O)([O-])[O-].[NH2+](C(C)C)C(C)C.[NH2+](C(C)C)C(C)C
Title of publication	Crystal structure of bis(diisopropylammonium) molybdate
Authors of publication	Sarr, Bougar; Mbaye, Abdou; Diop, Cheikh Abdoul Khadir; Melin, Frederic; Hellwig, Petra; Sidibé, Mamadou; Rousselin, Yoann
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1682 - 1685
a	9.0166 ± 0.0001 Å
b	9.0166 ± 0.0001 Å
c	23.1158 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1879.29 ± 0.04 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0483
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242700.cif
211742	2018-11-01	cif/ Adding structures of 2242700 via cif-deposit CGI script.	2242700.cif