Information card for entry 7056530

Structure parameters

• Formula: C40 H36 N8 O10
• Calculated formula: C40 H36 N8 O10
• SMILES: C(=N\O)/c1c(c(ccc1)O)O.c1cc2C(=O)N(CCCn3cncc3)C(=O)c3c2c2c(cc3)C(=O)N(CCCn3cncc3)C(=O)c12.C(=N\O)/c1c(c(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: 9.2173 ± 0.001 Å
• b: 10.4784 ± 0.0011 Å
• c: 11.2283 ± 0.0009 Å
• α: 101.512 ± 0.008°
• β: 98.485 ± 0.008°
• γ: 108.836 ± 0.01°
• Cell volume: 979.11 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No