Information card for entry 4302044

Structure parameters

• Formula: C70 H50 Cl4 N4 O2
• Calculated formula: C70 H50 Cl4 N4 O2
• SMILES: c12=C(c3c(c(c(C(=c4c(c(c(n4)C(=c4c(c(c(=C(c(n2)c(c1Cl)Cl)c1ccccc1)[nH]4)c1ccccc1)c1ccccc1)c1ccccc1)Cl)Cl)c1ccccc1)[nH]3)c1ccccc1)c1ccccc1)c1ccccc1.CO.CO
• Title of publication: Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free Base Porphyrins and Their Metal Complexes
• Authors of publication: P. Bhyrappa; C. Arunkumar; B. Varghese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3954 - 3965
• a: 15.8098 ± 0.0006 Å
• b: 27.6166 ± 0.0008 Å
• c: 13.7545 ± 0.0004 Å
• α: 90°
• β: 102.677 ± 0.001°
• γ: 90°
• Cell volume: 5859 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No