Information card for entry 4507406

Structure parameters

• Formula: C178 H140 Cd6 N24 O20
• Calculated formula: C178 H140 Cd6 N24 O20
• SMILES: C12=c3ccc4=C5c6ccc7=C8c9ccc%10C(=c%11ccc1[n]%11[Cd]([n]1ccccc1)(n9%10)([n]67)n34)c1cccc(c1)C(=O)O[Cd]1([n]3ccccc3)([n]3ccccc3)([O]=C(c3cc(C4=c6ccc7C(=c9ccc%10=C(c%11ccc%12=C(c%13ccc4n%13[Cd](n9%10)([n]67)([n]%11%12)[n]4ccccc4)c4cc(ccc4)C4=[O][Cd]([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)(OC(=O)c6cc8ccc6)O4)c4cc(ccc4)C(=O)O[Cd]4([n]6ccccc6)([n]6ccccc6)([O]=C(c6cc5ccc6)O4)[OH2])c4cc(ccc4)C(=O)O[Cd]4([n]5ccccc5)([n]5ccccc5)([n]5ccccc5)[O]=C(c5cc2ccc5)O4)ccc3)O1)[OH2].c1ccccn1.c1ccccn1.CO.c1ccccn1.c1ccccn1.CO
• 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: 18.2876 ± 0.0003 Å
• b: 15.78 ± 0.0003 Å
• c: 29.0197 ± 0.0005 Å
• α: 90°
• β: 108.598 ± 0.0012°
• γ: 90°
• Cell volume: 7937.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No