Information card for entry 7056532

Structure parameters

• Formula: C38 H34 N6 O8
• Calculated formula: C38 H34 N6 O8
• SMILES: c1(cc(ccc1)O)O.C1(=O)c2c3c(C(=O)N1CCCn1cncc1)ccc1C(=O)N(CCCn4cncc4)C(=O)c(c31)cc2.c1(cc(ccc1)O)O
• Title of publication: Competing phenol-imidazole and phenol-phenol interactions in flexible supramolecular environment of N,N'-bis(3-imidazol-1-yl-propyl)naphthalenediimide causing domain expansion
• Authors of publication: Baruah, Jubaraj Bikash; Tarai, Arup
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 10750 - 10760
• a: 9.7353 ± 0.0004 Å
• b: 14.6502 ± 0.0006 Å
• c: 11.7908 ± 0.0005 Å
• α: 90°
• β: 97.654 ± 0.003°
• γ: 90°
• Cell volume: 1666.67 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No