Information card for entry 7053116

Structure parameters

• Formula: C28 H30 N6 O12 S2
• Calculated formula: C28 H30 N6 O12 S2
• SMILES: c1[nH]cc[n+]1CCCN1C(=O)c2ccc3c4c(C(=O)N(CCC[n+]5c[nH]cc5)C3=O)ccc(c24)C1=O.COS(=O)(=O)[O-].O=S(=O)([O-])OC
• Title of publication: Water assisted anion chains and anion dependent fluorescence emission in salts of N,N′-bis(3-imidazol-1-ylpropyl)naphthalenediimide
• Authors of publication: Nath, Jayanta K.; Baruah, Jubaraj B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1509
• a: 6.691 ± 0.003 Å
• b: 13.879 ± 0.006 Å
• c: 17.851 ± 0.007 Å
• α: 90°
• β: 109.63 ± 0.02°
• γ: 90°
• Cell volume: 1561.4 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No