Information card for entry 4329394

Structure parameters

• Formula: C51 H33 Mo N4 O3
• Calculated formula: C51 H33 Mo N4 O3
• SMILES: [Mo]123(=O)(OC(=O)c4ccccc4)[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)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: 10.3 ± 0.005 Å
• b: 11.185 ± 0.005 Å
• c: 17.38 ± 0.005 Å
• α: 87.88 ± 0.005°
• β: 79.55 ± 0.005°
• γ: 77.144 ± 0.005°
• Cell volume: 1919.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No