Information card for entry 4512569

Structure parameters

• Formula: C18.5 H16 Br N3 O4.5
• Calculated formula: C18.5 H16 Br N3 O4.5
• SMILES: [Br-].O=C1N(C(=O)c2c3c1cccc3ccc2)[C@H](C(=O)O)Cc1[nH+]c[nH]c1.OC
• 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: 7.8903 ± 0.0007 Å
• b: 11.6558 ± 0.0008 Å
• c: 20.221 ± 0.002 Å
• α: 90°
• β: 97.454 ± 0.008°
• γ: 90°
• Cell volume: 1844 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No