Information card for entry 7243456

Structure parameters

• Formula: C31 H26 N4 O4
• Calculated formula: C31 H26 N4 O4
• SMILES: OC(=O)c1cc(C(=O)O)cc(NCc2c3c4c5c(cc3)cccc5ccc4cc2)c1.n1c(nc(cc1C)C)N
• 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: 7.9646 ± 0.0015 Å
• b: 12.144 ± 0.002 Å
• c: 14.685 ± 0.003 Å
• α: 112.558 ± 0.002°
• β: 90.032 ± 0.003°
• γ: 99.526 ± 0.002°
• Cell volume: 1290.4 ± 0.4 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: 0.0876
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No