Information card for entry 4329397

Structure parameters

• Formula: C50 H33 Mo N4 O4 S
• Calculated formula: C50 H33 Mo N4 O4 S
• SMILES: [Mo]123(=O)(OS(=O)(=O)c4ccccc4)[n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2n3c(C(=c4cc5)c3ccccc3)cc2)c2ccccc2)cc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: Solid-State Synthesis of Molybdenum and Tungsten Porphyrins and Aerial Oxidation of Coordinated Benzenethiolate to Benzenesulfonate
• Authors of publication: Goutam Nandi; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6412 - 6420
• a: 13.516 ± 0.005 Å
• b: 12.576 ± 0.005 Å
• c: 23.98 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.875 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3957 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No