Information card for entry 4507403

Structure parameters

• Formula: C52 H44 N6 O8
• Calculated formula: C52 H44 N6 O8
• SMILES: c12nc(=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C2c2cc(ccc2)C(=O)[O-])[nH]4)c2cc(ccc2)C(=O)O)c2cc(ccc2)C(=O)[O-])[nH]3)c2cc(ccc2)C(=O)O)cc1.C[NH2+]C.C[NH2+]C
• Title of publication: Supramolecular Crystal Chemistry with Porphyrin Tinkertoys. Hydrogen-Bonding and Coordination Networks with the “Chair” and “Table” Conformers of Tetra(3-carboxyphenyl)porphyrin
• Authors of publication: Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 942
• a: 6.9563 ± 0.0003 Å
• b: 9.5096 ± 0.0006 Å
• c: 16.9966 ± 0.0009 Å
• α: 86.781 ± 0.004°
• β: 89.772 ± 0.004°
• γ: 72.069 ± 0.004°
• Cell volume: 1067.95 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No