Information card for entry 2013099

Structure parameters

• Chemical name: (diphenylcarbenyl-κC)(methanol-κO)(5,10,15,20-tetra-p-tolylporphyrinato- κ^4^N)ruthenium(II) methanol solvate
• Formula: C63 H54 N4 O2 Ru
• Calculated formula: C63 H54 N4 O2 Ru
• SMILES: [Ru]123([N]4C5=C(C6=[N]3C(=C(C3=[N]2C(=C(C2=[N]1C(=C(C=4C=C5)c1ccc(cc1)C)C=C2)c1ccc(cc1)C)C=C3)c1ccc(cc1)C)C=C6)c1ccc(cc1)C)(=C(c1ccccc1)c1ccccc1)[OH]C.OC
• Title of publication: A ruthenium(II)‒porphyrin‒carbene complex with a weakly bonded methanol ligand
• Authors of publication: Kawai, Masashi; Yuge, Hidetaka; Miyamoto, Takeshi Ken
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m581 - m582
• a: 12.4608 ± 0.0012 Å
• b: 17.744 ± 0.002 Å
• c: 23.7491 ± 0.0013 Å
• α: 90°
• β: 102.428 ± 0.006°
• γ: 90°
• Cell volume: 5128 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.12
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No