Information card for entry 4512578

Structure parameters

• Formula: C18 H14 N4 O7
• Calculated formula: C18 H14 N4 O7
• SMILES: OC(=O)[C@@H](N1C(=O)c2c3c(C1=O)cccc3ccc2)Cc1[nH]c[nH+]c1.O=N(=O)[O-]
• 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: 9.1427 ± 0.0004 Å
• b: 20.8064 ± 0.001 Å
• c: 9.5488 ± 0.0004 Å
• α: 90°
• β: 101.925 ± 0.004°
• γ: 90°
• Cell volume: 1777.24 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1193
• 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