Information card for entry 4336515

Structure parameters

• Formula: C108 H84 Cl12 Co2 N4
• Calculated formula: C108 H84 Cl12 Co2 N4
• SMILES: c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)[c]12[cH]5[cH]6[cH]7[cH]1[Co]1892567[C]2(=[C]1([C]8(=[C]92c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[nH]4)c1c(cc(cc1C)C)C)[c]12[cH]4[cH]5[cH]6[cH]1[Co]1782456[C]2(=[C]1([C]7(=[C]82c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[nH]3)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.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: 11.8441 ± 0.0019 Å
• b: 15.17 ± 0.002 Å
• c: 15.832 ± 0.003 Å
• α: 112.919 ± 0.003°
• β: 107.21 ± 0.003°
• γ: 97.881 ± 0.003°
• Cell volume: 2397.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No