Information card for entry 1507078

Structure parameters

• Formula: C18 H20 N3 O3 S
• Calculated formula: C18 H15 N3 O3 S0.957
• Title of publication: Ruthenium(II) porphyrin-catalyzed amidation of aromatic heterocycles.
• Authors of publication: He, Ling; Chan, Philip Wai Hong; Tsui, Wai-Man; Yu, Wing-Yiu; Che, Chi-Ming
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2405 - 2408
• a: 11.785 ± 0.002 Å
• b: 6.113 ± 0.0012 Å
• c: 25.017 ± 0.005 Å
• α: 90°
• β: 101.95 ± 0.03°
• γ: 90°
• Cell volume: 1763.2 ± 0.6 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No