Information card for entry 4507405

Structure parameters

• Formula: C52 H48 Co N8 O8
• Calculated formula: C52 H48 Co N8 O8
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Co]([n]78)(n56)[n]34)c1cc(C(=O)[O-])ccc1)c1cc(C(=O)[O-])ccc1)c1cc(ccc1)C(=O)[O-])c1cc(ccc1)C(=O)[O-].C[NH2+]C.[NH4+].C[NH2+]C.[NH4+]
• 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: 5.0617 ± 0.0002 Å
• b: 13.1465 ± 0.0004 Å
• c: 17.59 ± 0.0007 Å
• α: 81.733 ± 0.002°
• β: 81.83 ± 0.002°
• γ: 83.744 ± 0.003°
• Cell volume: 1141.89 ± 0.07 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: 0.0809
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No