Information card for entry 7242668

Structure parameters

• Formula: C13 H15 N3 O2
• Calculated formula: C13 H15 N3 O2
• SMILES: O=C(Nc1ccccc1)NCc1ccncc1.O
• Title of publication: Intrinsic structural features of coordination polymers make an impact on dye selectivity
• Authors of publication: Brahma, Rinki; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 21
• Pages of publication: 3812 - 3827
• a: 12.3714 ± 0.0012 Å
• b: 18.5178 ± 0.0017 Å
• c: 5.6651 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No