Information card for entry 7243460

Structure parameters

• Formula: C33 H29 N5 O9
• Calculated formula: C33 H29 N5 O9
• SMILES: O=C(O)c1cc(cc(NCc2c3c4c5c(cc3)cccc5ccc4cc2)c1)C(=O)O.O=C1N(c2ncn(c2C(=O)N1C)C)C.O.O.O
• Title of publication: 5-[(Pyren-9-ylmethyl)amino]isophthalic acid with nitrogen containing heterocycles: stacking, N–H⋯π interactions and photoluminescence
• Authors of publication: Sendh, Jagajiban; Singh, Munendra Pal; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6952 - 6966
• a: 7.1375 ± 0.0007 Å
• b: 12.3754 ± 0.0011 Å
• c: 19.214 ± 0.0016 Å
• α: 94.647 ± 0.007°
• β: 98.852 ± 0.007°
• γ: 98.195 ± 0.008°
• Cell volume: 1650.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2393
• Residual factor for significantly intense reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.3282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No