Information card for entry 4024399

Structure parameters

• Formula: C24 H20 N4
• Calculated formula: C24 H20 N4
• SMILES: c1nccc(c1)C1C(c2ccncc2)C(C1c1ccncc1)c1ccncc1
• Title of publication: Solid-State NMR and X-ray Analysis of Structural Transformations in O-H...N Heterosynthons Formed by Hydrogen-Bond-Mediated Molecular Recognition
• Authors of publication: Mujeeb Khan; Volker Enkelmann; Gunther Brunklaus
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2261 - 2270
• a: 9.3732 ± 0.0005 Å
• b: 13.9484 ± 0.0006 Å
• c: 14.0455 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1836.32 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections included in the refinement: 0.0339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No