Information card for entry 7056528

Structure parameters

• Formula: C32 H30 N6 O8
• Calculated formula: C32 H30 N6 O8
• SMILES: c12c3c4c(ccc3C(=O)N(C1=O)CCCn1cncc1)C(=O)N(C(=O)c4cc2)CCCn1cncc1.c1c(cc(cc1O)O)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: 9.4899 ± 0.0016 Å
• b: 13.113 ± 0.002 Å
• c: 13.165 ± 0.002 Å
• α: 110.046 ± 0.012°
• β: 102.423 ± 0.011°
• γ: 94.908 ± 0.011°
• Cell volume: 1480.2 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0993
• 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