Information card for entry 4502039

Structure parameters

• Formula: C40 H26 N8
• Calculated formula: C40 H26 N8
• SMILES: c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)c1cnccc1)[nH]4)c1cnccc1)c1cnccc1)[nH]3)c1cnccc1
• Title of publication: Versatile Molecular Recognition Features of Tetra(3-pyridyl)porphyrin in Crystal Engineering
• Authors of publication: Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4596
• a: 15.1947 ± 0.0006 Å
• b: 6.2755 ± 0.0002 Å
• c: 16.4169 ± 0.0008 Å
• α: 90°
• β: 101.14 ± 0.0016°
• γ: 90°
• Cell volume: 1535.93 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No