Information card for entry 4336509

Structure parameters

• Formula: C46 H35 Cl6 Co N2 O2
• Calculated formula: C46 H35 Cl6 Co N2 O2
• SMILES: [Co]1234567([c]8([cH]1[cH]2[cH]3[cH]48)C(c1[nH]c(C=O)cc1)c1[nH]c(cc1)C=O)[C]1(=[C]7([C]6(=[C]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Spectral, and Structural Studies of Porphyrins Having Sterically Hindered [η5-CpCo(η4-C4Ph4)] Cobalt Sandwich Units at the Meso Positions
• Authors of publication: Karunesh Keshav; Dheeraj Kumar; Anil J. Elias
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12351 - 12366
• a: 12.5079 ± 0.0018 Å
• b: 14.058 ± 0.002 Å
• c: 14.392 ± 0.002 Å
• α: 86.351 ± 0.003°
• β: 66.987 ± 0.002°
• γ: 67.107 ± 0.002°
• Cell volume: 2134.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No