Information card for entry 4021759

Structure parameters

• Formula: C7 H5 Cl3 N2
• Calculated formula: C7 H5 Cl3 N2
• SMILES: C(c1ccccc1)(N(Cl)Cl)=NCl
• Title of publication: Reactivity of 1-Chloro-3-phenyldiazirines
• Authors of publication: Tomas Martinu; William P. Dailey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5012 - 5015
• a: 6.043 ± 0.0005 Å
• b: 6.9857 ± 0.0005 Å
• c: 21.1694 ± 0.0018 Å
• α: 90°
• β: 94.074 ± 0.001°
• γ: 90°
• Cell volume: 891.4 ± 0.12 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0283
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No