Information card for entry 7233070

Structure parameters

• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• 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: 16.1385 ± 0.0017 Å
• b: 4.7309 ± 0.0005 Å
• c: 15.7978 ± 0.0017 Å
• α: 90°
• β: 114.296 ± 0.005°
• γ: 90°
• Cell volume: 1099.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No