Information card for entry 1556869

Structure parameters

• Formula: C61 H60 Cl2 N4 O2 Ru
• Calculated formula: C60 H58 N4 O2 Ru
• SMILES: [Ru]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)(=C1C2CC3CC1CC(C2)C3)[OH]C.OC
• Title of publication: Stable group 8 metal porphyrin mono- and bis(dialkylcarbene) complexes: synthesis, characterization, and catalytic activity.
• Authors of publication: Wang, Hai-Xu; Wan, Qingyun; Low, Kam-Hung; Zhou, Cong-Ying; Huang, Jie-Sheng; Zhang, Jun-Long; Che, Chi-Ming
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2243 - 2259
• a: 11.5545 ± 0.001 Å
• b: 17.3432 ± 0.0016 Å
• c: 25.028 ± 0.002 Å
• α: 90°
• β: 95.757 ± 0.002°
• γ: 90°
• Cell volume: 4990.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No