Information card for entry 4329395

Structure parameters

• Formula: C51 H33 N4 O3 W
• Calculated formula: C51 H33 N4 O3 W
• SMILES: [W]123(=O)(OC(=O)c4ccccc4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(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: 10.341 ± 0.005 Å
• b: 11.124 ± 0.005 Å
• c: 17.438 ± 0.005 Å
• α: 87.777 ± 0.005°
• β: 79.837 ± 0.005°
• γ: 77.322 ± 0.005°
• Cell volume: 1926.3 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No