Information card for entry 4336511

Structure parameters

• Formula: C70 H55 Co N4 Pd
• Calculated formula: C70 H55 Co N4 Pd
• SMILES: [Pd]123[n]4c5=Cc6n3c(C(=c3[n]2c(C=c2n1c(=C(c4cc5)[c]14[Co]5789%10%11([cH]1[cH]5[cH]7[cH]48)[C]1(=[C]%11([C]%10(=[C]91c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cc2)cc3)c1ccc(cc1)C(C)(C)C)cc6.c1(ccccc1)C
• 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: 11.446 ± 0.004 Å
• b: 15.242 ± 0.005 Å
• c: 15.716 ± 0.005 Å
• α: 98.59 ± 0.007°
• β: 90.968 ± 0.007°
• γ: 97.92 ± 0.007°
• Cell volume: 2683.2 ± 1.5 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: 0.0955
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No