Information card for entry 7226149

Structure parameters

• Formula: C15 H10 Cl N3 O
• Calculated formula: C15 H10 Cl N3 O
• SMILES: c1cncc(C(=O)Nc2ccc(c3ccccc23)Cl)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: 5.0499 ± 0.0007 Å
• b: 13.8172 ± 0.0011 Å
• c: 18.221 ± 0.002 Å
• α: 90°
• β: 93.432 ± 0.01°
• γ: 90°
• Cell volume: 1269.1 ± 0.2 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: 0.1609
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No