Information card for entry 4312020

Structure parameters

• Formula: C90 H72 Cl3 Cu2 N8
• Calculated formula: C90 H72 Cl3 Cu2 N8
• SMILES: [Cu]123[n]4c5=C(c6n2c(C=c2[n]1c(c1[n]3c(=Cc4c(c5C)C)c(c1c1ccccc1)c1ccccc1)c(c2c1ccccc1)c1ccccc1)c(c6C)C)c1cccc2c3cccc(c3c12)C1=c2n3[Cu]45[n]6c(C=c3c(c2C)C)c(c(c6=Cc2n4c(c(c2CC)C)C=c2[n]5c1c(c2C)C)CC)C.C(Cl)(Cl)Cl
• Title of publication: Alkyl- and Aryl-Substituted Corroles. 5. Synthesis, Physicochemical Properties, and X-ray Structural Characterization of Copper Biscorroles and Porphyrin-Corrole Dyads
• Authors of publication: Roger Guilard; Claude P. Gros; Jean-Michel Barbe; Enrique Espinosa; François Jérôme; Alain Tabard; Jean-Marc Latour; Jianguo Shao; Zhongping Ou; Karl M. Kadish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7441 - 7455
• a: 16.7071 ± 0.0003 Å
• b: 10.6719 ± 0.0002 Å
• c: 40.8555 ± 0.0008 Å
• α: 90°
• β: 100.87 ± 0.001°
• γ: 90°
• Cell volume: 7153.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No