Information card for entry 7226148

Structure parameters

• Formula: C15 H10 Br N3 O
• Calculated formula: C15 H10 Br N3 O
• SMILES: c1cncc(C(=O)Nc2ccc(c3ccccc23)Br)n1
• Title of publication: π-Stacking synthon repetitivity in coordination compounds
• Authors of publication: Khavasi, Hamid Reza; Kavand, Sima
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4760
• a: 5.1029 ± 0.0007 Å
• b: 13.9355 ± 0.0014 Å
• c: 18.293 ± 0.003 Å
• α: 90°
• β: 92.318 ± 0.011°
• γ: 90°
• Cell volume: 1299.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.091
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No