Information card for entry 7228162

Structure parameters

• Formula: C7 H3 Cl2 N
• Calculated formula: C7 H3 Cl2 N
• SMILES: Clc1nc(Cl)ccc1C#C
• 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: 3.8613 ± 0.0001 Å
• b: 11.4201 ± 0.0002 Å
• c: 16.0731 ± 0.0003 Å
• α: 90°
• β: 95.936 ± 0.001°
• γ: 90°
• Cell volume: 704.97 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No