Information card for entry 7228163

Structure parameters

• Formula: C5 H2 Cl2 I N
• Calculated formula: C5 H2 Cl2 I N
• SMILES: c1(cc(cc(n1)Cl)I)Cl
• 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: 13.4092 ± 0.0004 Å
• b: 6.7578 ± 0.0002 Å
• c: 7.9577 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 721.1 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0168
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No