Information card for entry 4512570

Structure parameters

• Formula: C18.5 H16 I N3 O4.5
• Calculated formula: C18.5 H16 I N3 O4.5
• SMILES: [I-].O=C(O)[C@H](Cc1[nH]c[nH+]c1)N1C(=O)c2c3c(C1=O)cccc3ccc2.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: 8.1686 ± 0.0005 Å
• b: 11.767 ± 0.0004 Å
• c: 20.2208 ± 0.0009 Å
• α: 90°
• β: 98.256 ± 0.005°
• γ: 90°
• Cell volume: 1923.48 ± 0.16 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: 0.0646
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No