Information card for entry 4088851

Structure parameters

• Formula: C53 H41 Cl2 N4 Rh S
• Calculated formula: C53 H40 Cl2 N4 Rh S
• Title of publication: Base-Promoted, Aerobic, and Regioselective Carbon‒Hydrogen Bond Activation of Thiophene with Group 9 Metalloporphyrins
• Authors of publication: Yang, Wu; Zhang, Haojie; Li, Liuxiao; Tam, Chun Meng; Feng, Shiyu; Wong, Ka Lai; Lai, Wai Yan; Ng, Sheung Hei; Chen, Chen; Chan, Kin Shing
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3295
• a: 9.4863 ± 0.0004 Å
• b: 14.4891 ± 0.0005 Å
• c: 16.7008 ± 0.0006 Å
• α: 66.9469 ± 0.0017°
• β: 88.931 ± 0.002°
• γ: 82.2159 ± 0.0019°
• Cell volume: 2091.23 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No