Information card for entry 4130605

Structure parameters

• Common name: N,N-bis(p-methyl phenyl)-1,4,5,8-naphthalenediimide
• Formula: C28 H18 N2 O4
• Calculated formula: C28 H18 N2 O4
• SMILES: C1(=O)N(C(=O)c2c3c1ccc1c3c(C(=O)N(C1=O)c1ccc(cc1)C)cc2)c1ccc(cc1)C
• Title of publication: Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
• Authors of publication: Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13561 - 13567
• a: 8.04 ± 0.003 Å
• b: 4.3235 ± 0.0011 Å
• c: 29.008 ± 0.009 Å
• α: 90°
• β: 92.363 ± 0.007°
• γ: 90°
• Cell volume: 1007.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1389
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No