Information card for entry 7228164

Structure parameters

• Formula: C4 H2 Cl I N2
• Calculated formula: C4 H2 Cl I N2
• SMILES: c1(cnc(nc1)Cl)I
• 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: 14.8774 ± 0.0003 Å
• b: 6.7419 ± 0.0002 Å
• c: 6.1893 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 620.8 ± 0.02 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No