Information card for entry 7228161

Structure parameters

• Formula: C4 H3 Cl N2 O
• Calculated formula: C4 H3 Cl N2 O
• SMILES: Clc1n[nH]c(=O)cc1
• Title of publication: Intermolecular contacts in the crystal structures of specifically varied halogen and protonic group substituted azines
• Authors of publication: Hübscher, Jörg; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 4.1254 ± 0.0001 Å
• b: 10.6052 ± 0.0003 Å
• c: 11.9696 ± 0.0003 Å
• α: 90°
• β: 96.02 ± 0.002°
• γ: 90°
• Cell volume: 520.79 ± 0.02 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No