Information card for entry 4336513

Structure parameters

• Formula: C63 H43 Co Fe N4 Ni
• Calculated formula: C63 H43 Co Fe N4 Ni
• SMILES: [Ni]123n4c5=Cc6[n]3c(=C(c3n2c(C=c2[n]1c(C(=c4cc5)[c]14[Co]5789%10%11([cH]1[cH]5[cH]7[cH]48)[C]1(=[C]9([C]%10(=[C]%111c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cc2)cc3)[c]12[cH]3[Fe]45789%101([cH]2[cH]4[cH]35)[cH]1[cH]%10[cH]9[cH]8[cH]71)cc6
• 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: 10.511 ± 0.003 Å
• b: 14.63 ± 0.004 Å
• c: 16.892 ± 0.004 Å
• α: 80.597 ± 0.004°
• β: 84.627 ± 0.004°
• γ: 78.583 ± 0.005°
• Cell volume: 2506.9 ± 1.2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1583
• 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