Information card for entry 4318176

Structure parameters

• Chemical name: tetrabutylammonium di(bis(diphenylphosphino)methane)hexacyanodimolybdate .dihydrate.2 acetonitrile
• Formula: C76 H90 Mo2 N9 O2 P4
• Calculated formula: C76 H90 Mo2 N9 O2 P4
• SMILES: C(#N)[Mo]12345(C#N)[C]6#[N][Mo]56(C#N)(C#N)([C]1#[N]2)([P](C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.O.N#CC.O
• Title of publication: A Study of Structural and Bonding Variations in the Homologous Series [Mo2(CN)6(dppm)2]n- (n= 2, 1, 0)
• Authors of publication: Jitendra K. Bera; Paul S. Szalay; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3429 - 3436
• a: 27.353 ± 0.006 Å
• b: 10.741 ± 0.002 Å
• c: 26.149 ± 0.005 Å
• α: 90°
• β: 107.5 ± 0.03°
• γ: 90°
• Cell volume: 7327 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No