Information card for entry 4512567

Structure parameters

• Formula: C36 H27 N5 O4
• Calculated formula: C36 H27 N5 O4
• SMILES: O=C1N(C(=O)c2c3c1cccc3ccc2)[C@H](C(=O)[O-])Cc1[nH]c[nH+]c1.n1c2c(cccc2)ccc1.c12c(cccc1)nccc2
• 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: 7.0609 ± 0.0003 Å
• b: 13.0523 ± 0.0006 Å
• c: 15.6203 ± 0.0008 Å
• α: 90°
• β: 98.512 ± 0.004°
• γ: 90°
• Cell volume: 1423.73 ± 0.12 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: 0.0493
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No