Information card for entry 4336516

Structure parameters

• Formula: C106 H84 Co2 N4
• Calculated formula: C106 H84 Co2 N4
• SMILES: [Co]1234567([c]8(C9=c%10[nH]c(=C(c%11nc(=C(c%12[nH]c(C(=c%13nc9cc%13)[c]9%13[cH]%14[Co]%15%16%17%18%199([cH]%14[cH]%15[cH]%13%16)[C]9(=[C]%17([C]%19(=[C]%189c9ccccc9)c9ccccc9)c9ccccc9)c9ccccc9)cc%12)c9ccc(cc9)C(C)(C)C)cc%11)c9ccc(cc9)C(C)(C)C)cc%10)[cH]1[cH]2[cH]3[cH]48)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 16.515 ± 0.009 Å
• b: 16.806 ± 0.009 Å
• c: 18.558 ± 0.01 Å
• α: 84.94 ± 0.011°
• β: 66.155 ± 0.011°
• γ: 67.822 ± 0.01°
• Cell volume: 4350 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1728
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No