Information card for entry 7201247

Structure parameters

• Formula: C74 H48 Cl8 N8 O8
• Calculated formula: C74 H48 Cl8 N8 O8
• SMILES: c12=C(c3ccncc3)c3nc(=C(c4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)c1ccncc1)c1ccncc1)[nH]4)c1ccncc1)cc3.c1(ccccc1Cl)Cl.OC(=O)c1cc(c(C(=O)O)cc1C(=O)O)C(=O)O.Clc1c(cccc1)Cl.c1(ccccc1Cl)Cl.c1(ccccc1Cl)Cl
• Title of publication: Crystal engineering of molecular networks. Hydrogen bonding driven two-dimensional assemblies of tetrapyridylporphyrin with benzene tri- and tetra-carboxylic acids
• Authors of publication: Koner, Rajesh; Goldberg, Israel
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1217
• a: 10.9508 ± 0.0002 Å
• b: 12.2489 ± 0.0003 Å
• c: 12.6508 ± 0.0003 Å
• α: 78.2287 ± 0.001°
• β: 88.3215 ± 0.0013°
• γ: 86.2671 ± 0.0013°
• Cell volume: 1657.48 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No