Information card for entry 2010063

Structure parameters

• Chemical name: μ-oxo-μ-sulfato-bis[oxotris(isothiocyanato)molybdate(V)]
• Formula: C26 H24 Mo2 N10 O7 S7
• Calculated formula: C26 H24 Mo2 N10 O7 S7
• SMILES: [Mo]1(=O)(O[Mo](=O)(OS(=O)(=O)O1)(N=C=S)(N=C=S)N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1.c1cc[nH+]cc1
• Title of publication: A second triclinic form of pyridinium μ-oxo-μ-sulfato-bis[oxotris(isothiocyanato)molybdate(V)]
• Authors of publication: Kamenar, Boris; Cindrić, Marina; Strukan, Neven
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1396 - 1399
• a: 8.22 ± 0.001 Å
• b: 12.491 ± 0.006 Å
• c: 40.14 ± 0.02 Å
• α: 93.45 ± 0.02°
• β: 95.13 ± 0.04°
• γ: 96.44 ± 0.02°
• Cell volume: 4069 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3936
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections: 0.3889
• Weighted residual factors for significantly intense reflections: 0.348
• Goodness-of-fit parameter for all reflections: 0.914
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No