Information card for entry 4513450

Structure parameters

• Formula: C46 H38 N12 O2
• Calculated formula: C46 H38 N12 O2
• SMILES: O=CN(C)C.O=CN(C)C.n1ccc(C2=C(C#N)C(C(=C(N2)c2ccncc2)C#N)c2ccc(C3C(=C(NC(=C3C#N)c3ccncc3)c3ccncc3)C#N)cc2)cc1
• 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: 11.285 ± 0.002 Å
• b: 32.787 ± 0.007 Å
• c: 10.517 ± 0.002 Å
• α: 90°
• β: 98.979 ± 0.004°
• γ: 90°
• Cell volume: 3843.6 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 4
• 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: 0.1276
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No