Information card for entry 1518914

Structure parameters

• Formula: C34 H37.5 Mo3 N4.5 O17
• Calculated formula: C31 H31 Mo3 N4 O17
• 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.[n+]1(ccc(cc1)C)C.O
• 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: 33.1042 ± 0.0003 Å
• b: 10.567 ± 0.0001 Å
• c: 24.0814 ± 0.0003 Å
• α: 90°
• β: 108.876 ± 0.0004°
• γ: 90°
• Cell volume: 7970.93 ± 0.15 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: 0.0352
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No