Information card for entry 7210752

Structure parameters

• Formula: C11 H9 N3 O
• Calculated formula: C11 H9 N3 O
• SMILES: c1cncc(C(=O)Nc2ccccc2)n1
• Title of publication: Effect of halogen bonding interaction on supramolecular assembly of halogen-substituted phenylpyrazinamides
• Authors of publication: Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3222
• a: 5.9838 ± 0.0008 Å
• b: 7.5827 ± 0.0011 Å
• c: 11.0466 ± 0.0012 Å
• α: 83.44 ± 0.01°
• β: 85.331 ± 0.01°
• γ: 69.289 ± 0.011°
• Cell volume: 465.31 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No