Information card for entry 1518913

Structure parameters

• Formula: C30 H34 Mo3 N4 O18
• Calculated formula: C30 H29 Mo3 N4 O18
• SMILES: [Mo]12345([Mo]678([Mo]91([O]26)(O3)(O7)(OC(=O)C(=O)O9)[n]1ccc(cc1)C)(O4)(OC(=O)C(=O)O8)[n]1ccc(cc1)C)(OC(=O)C(=O)O5)[n]1ccc(cc1)C.O.O.[nH+]1ccc(cc1)C
• Title of publication: Solid state structures of dinuclear and trinuclear tungsten and molybdenum complexes with single metal-metal bonds
• Authors of publication: Barbara Modec; Peter Bukovec
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 424
• Pages of publication: 226 - 234
• a: 34.1179 ± 0.0004 Å
• b: 10.5434 ± 0.0001 Å
• c: 21.3704 ± 0.0003 Å
• α: 90°
• β: 92.1119 ± 0.0006°
• γ: 90°
• Cell volume: 7682.11 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No