Information card for entry 1518911

Structure parameters

• Formula: C36 H32 N6 O16 W3
• Calculated formula: C36 H32 N6 O16 W3
• SMILES: [W]12345([W]678([W]91([O]26)(OC(=O)C(=O)O9)(O4)(O8)[n]1ccccc1)(OC(=O)C(=O)O7)(O5)[n]1ccccc1)(OC(=O)C(=O)O3)[n]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1.n1ccccc1
• 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: 12.90455 ± 0.00009 Å
• b: 19.61987 ± 0.00016 Å
• c: 16.26954 ± 0.00013 Å
• α: 90°
• β: 102.499 ± 0.0007°
• γ: 90°
• Cell volume: 4021.59 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No