Information card for entry 4336510

Structure parameters

• Formula: C53 H35 Co N4 Pd
• Calculated formula: C53 H35 Co N4 Pd
• SMILES: [Pd]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C(=c4cc5)[c]14[cH]5[Co]789%10%111([cH]4[cH]7[cH]58)[C]1(=[C]9([C]%10(=[C]%111c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cc2)cc3)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: 9.4758 ± 0.0019 Å
• b: 12.502 ± 0.002 Å
• c: 16.647 ± 0.003 Å
• α: 78.86 ± 0.004°
• β: 80.649 ± 0.004°
• γ: 79.72 ± 0.004°
• Cell volume: 1887.1 ± 0.6 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: 0.0826
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No