Information card for entry 4321159

Structure parameters

• Formula: C46 H33 N3 S
• Calculated formula: C46 H33 N3 S
• Title of publication: Synthesis, Characterization, and Properties of a Lithium 21-Thiaporphyrin Complex
• Authors of publication: Andreas Gebauer; Joseph A. R. Schmidt; John Arnold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3424 - 3427
• a: 20.5516 ± 0.0004 Å
• b: 8.8077 ± 0.0003 Å
• c: 19.7461 ± 0.0003 Å
• α: 90°
• β: 101.174 ± 0.002°
• γ: 90°
• Cell volume: 3506.53 ± 0.15 ų
• Cell temperature: 178.2 K
• Number of distinct elements: 4
• 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: 0.161
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.0775
• Goodness-of-fit parameter for significantly intense reflections: 2.075
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No