Information card for entry 7233069

Structure parameters

• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• Title of publication: Mechano-responsive luminescent emissions of an organic molecular crystal: effects of aromatic stacking interactions and solid state packing
• Authors of publication: Devi, Kakali; Sarma, Rupam J.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 32
• Pages of publication: 4811
• a: 10.2378 ± 0.0011 Å
• b: 10.1117 ± 0.0009 Å
• c: 13.0302 ± 0.001 Å
• α: 90°
• β: 92.895 ± 0.005°
• γ: 90°
• Cell volume: 1347.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No