Information card for entry 4336514

Structure parameters

• Formula: C63 H45 Co Fe N4
• Calculated formula: C63 H45 Co Fe N4
• SMILES: [Co]1234567([c]8([cH]4[cH]3[cH]2[cH]18)C1=c2[nH]c(=Cc3nc(=C(c4[nH]c(C=c8nc1cc8)cc4)[c]14[Fe]89%10%11%12%13%14([cH]1[cH]8[cH]9[cH]4%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)cc3)cc2)[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: 11.483 ± 0.005 Å
• b: 12.921 ± 0.005 Å
• c: 19.322 ± 0.008 Å
• α: 79.541 ± 0.01°
• β: 89.485 ± 0.011°
• γ: 76.647 ± 0.01°
• Cell volume: 2741 ± 2 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: 0.2161
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.3082
• Weighted residual factors for all reflections included in the refinement: 0.3542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No