Information card for entry 7056529

Structure parameters

• Formula: C38 H30 N10 O14
• Calculated formula: C38 H30 N10 O14
• SMILES: c1(cc(c([O-])cc1)N(=O)=O)N(=O)=O.O=C1c2ccc3c4c(C(=O)N(CCCn5c[nH+]cc5)C3=O)ccc(c24)C(=O)N1CCCn1c[nH+]cc1.c1(cc(c([O-])cc1)N(=O)=O)N(=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: 8.3794 ± 0.0012 Å
• b: 10.8125 ± 0.0017 Å
• c: 12.123 ± 0.003 Å
• α: 106.232 ± 0.014°
• β: 108.621 ± 0.015°
• γ: 105.345 ± 0.009°
• Cell volume: 920.7 ± 0.4 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: 0.1025
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1134
• 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