Information card for entry 7203301

Structure parameters

• Formula: C60 H40 N6 O12
• Calculated formula: C60 H40 N6 O12
• SMILES: c12nc(=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C2c2ccc(cc2)C(=O)O)[nH]4)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)[nH]3)c2ccc(cc2)C(=O)O)cc1.c1c(cccc1)N(=O)=O.c1ccccc1N(=O)=O
• Title of publication: Porphyrin network solids: examples of supramolecular isomerism, noncentrosymmetric architectures and competing solvation
• Authors of publication: George, Sumod; Lipstman, Sophia; Muniappan, Sankar; Goldberg, Israel
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 417
• a: 14.4629 ± 0.0005 Å
• b: 16.4777 ± 0.0008 Å
• c: 10.6768 ± 0.0005 Å
• α: 90°
• β: 108.359 ± 0.003°
• γ: 90°
• Cell volume: 2414.94 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.1465
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No