Information card for entry 4338892

Structure parameters

• Formula: C72 H57 N7 O2 Zn
• Calculated formula: C72 H57 N7 O2 Zn
• SMILES: [Zn]123([n]4c5ccc4=C(c4n3c(C(=c3[n]2c(C(=c2n1c(=C5c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc4)c1ccccc1)[n]1ccc(cc1)NC(=O)c1ccncc1.Cc1ccc(cc1)C.Cc1ccc(cc1)C=CO
• Title of publication: Metalloporphyrin-based inclusion materials: exploiting ligating topologies and hydrogen-bonding backbones in generating new supramolecular architectures.
• Authors of publication: Kumar, D. Krishna; Das, Amitava; Dastidar, Parthasarathi
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 7351 - 7361
• a: 11.682 ± 0.002 Å
• b: 23.694 ± 0.005 Å
• c: 22.016 ± 0.004 Å
• α: 90°
• β: 104.749 ± 0.003°
• γ: 90°
• Cell volume: 5893.1 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1308
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.191
• 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