Information card for entry 4513453

Structure parameters

• Formula: C49 H31 N11 O
• Calculated formula: C46 H24 N10
• SMILES: n1c(c2ccncc2)c(c(c2ccc(cc2)c2ccc(cc2)c2c(c(nc(c2C#N)c2ccncc2)c2ccncc2)C#N)c(c1c1ccncc1)C#N)C#N
• Title of publication: Control of Assembly of Dihydropyridyl and Pyridyl Molecules via Directed Hydrogen Bonding.
• Authors of publication: Lü, Jian; Han, Li-Wei; Alsmail, Nada H.; Blake, Alexander J.; Lewis, William; Cao, Rong; Schröder, Martin
• Journal of publication: Crystal growth & design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4219 - 4224
• a: 7.6989 ± 0.0006 Å
• b: 27.8771 ± 0.0014 Å
• c: 34.694 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7446.1 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1629
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No