Information card for entry 7243459

Structure parameters

• Formula: C34 H26 N6 O4
• Calculated formula: C34 H26 N6 O4
• SMILES: OC(=O)c1cc(C(=O)O)cc(NCc2c3c4c5c(cc3)cccc5ccc4cc2)c1.n1c(nc(nc1N)N)c1ccccc1
• 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: 7.6359 ± 0.0005 Å
• b: 13.6124 ± 0.0009 Å
• c: 14.8657 ± 0.0008 Å
• α: 103.866 ± 0.005°
• β: 103.123 ± 0.005°
• γ: 100.924 ± 0.005°
• Cell volume: 1411.53 ± 0.17 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: 0.0883
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No