Information card for entry 7109759

Structure parameters

• Formula: C54 H41 N3 O2 S
• Calculated formula: C54 H41 N3 O2 S
• Title of publication: Unusual formation of thiaisoporphyrins from 21-thiaporphyrins
• Authors of publication: Avijit Ghosh; Way-Zen Lee; Mangalampalli Ravikanth
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8677
• a: 10.921 ± 0.003 Å
• b: 17.486 ± 0.005 Å
• c: 22.22 ± 0.006 Å
• α: 90°
• β: 102.828 ± 0.013°
• γ: 90°
• Cell volume: 4137 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2264
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.3327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No