Information card for entry 7052790

Structure parameters

• Formula: C76 H74 N4 P2 Ru
• Calculated formula: C76 H74 N4 P2 Ru
• SMILES: C1=c2c(c(c3=Cc4c(c(c5=Cc6c(c(c7C=c8c(c(c1[n]8[Ru]([n]45)(n23)(n67)([P](c1ccccc1)(c1ccccc1)C#Cc1ccccc1)[P](c1ccccc1)(c1ccccc1)C#Cc1ccccc1)CC)CC)CC)CC)CC)CC)CC)CC
• Title of publication: Ruthenium(ii) and rhodium(iii) porphyrin phosphine complexes: influence of substitution pattern on structure and electronic properties
• Authors of publication: Bond, Andrew D.; Sanders, Jeremy K. M.; Stulz, Eugen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 2691
• a: 11.5833 ± 0.0003 Å
• b: 12.2478 ± 0.0003 Å
• c: 13.1535 ± 0.0003 Å
• α: 96.18 ± 0.001°
• β: 110.866 ± 0.001°
• γ: 113.422 ± 0.001°
• Cell volume: 1530.94 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No