Information card for entry 4512576

Structure parameters

• Formula: C39 H37 N7 O14 S
• Calculated formula: C39 H37 N7 O14 S
• SMILES: S(=O)(=O)([O-])[O-].O=C(O)[C@@H](N1C(=O)c2c3c(C1=O)cccc3ccc2)Cc1[nH]c[nH+]c1.[nH]1c(c[nH+]c1)C[C@H](N1C(=O)c2c3c(C1=O)cccc3ccc2)C(=O)O.O.N(C)(C=O)C
• Title of publication: Synthesis, Structure, and Topological Studies of Solvates and Salts of a Chiral Zwitterionic HostN-(2-Imidazol-5-yl-1-carboxyethyl)-1,8-naphthalimide
• Authors of publication: Nath, Jayanta K.; Kirillov, Alexander M.; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 737
• a: 11.2039 ± 0.0004 Å
• b: 16.661 ± 0.0007 Å
• c: 20.729 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3869.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No