Information card for entry 2242992

Structure parameters

• Chemical name: Hexakis(2-methyl-1<i>H</i>-imidazol-3-ium) heptamolybdate 2-methyl-1<i>H</i>-imidazole disolvate dihydrate
• Formula: C32 H58 Mo7 N16 O26
• Calculated formula: C32 H58 Mo7 N16 O26
• SMILES: O=[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67(=O)(=O)O[Mo]8(=O)(=O)O[Mo]9%10(=O)(=O)O[Mo]%11(=O)(=O)(O1)[O]9[Mo](O2)([O]46)(=O)([O]35%11)[O]78%10.c1c[nH+]c(C)[nH]1.c1c[nH+]c(C)[nH]1.c1c[nH+]c(C)[nH]1.c1c[nH+]c(C)[nH]1.c1c[nH+]c(C)[nH]1.c1c[nH+]c(C)[nH]1.c1cnc(C)[nH]1.c1cnc(C)[nH]1.O.O
• Title of publication: Synthesis and crystal structure of a new hybrid organic‒inorganic material containing neutral molecules, cations and heptamolybdate anions
• Authors of publication: Sarr, Bougar; Mbaye, Abdou; Diallo, Wally; Diop, Cheikh Abdoul Khadir; Sidibe, Mamadou; Michaud, Francois
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1001 - 1004
• a: 16.5325 ± 0.0002 Å
• b: 17.5842 ± 0.0002 Å
• c: 19.8873 ± 0.0002 Å
• α: 90°
• β: 90.653 ± 0.001°
• γ: 90°
• Cell volume: 5781.08 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes