Information card for entry 7212204

Structure parameters

• Formula: C18 H16 Cl I N2
• Calculated formula: C18 H16 Cl I N2
• SMILES: Ic1ccc(C2=NC(N3[C@H]2[C@H]3c2ccc(Cl)cc2)(C)C)cc1.Ic1ccc(C2=NC(N3[C@@H]2[C@@H]3c2ccc(Cl)cc2)(C)C)cc1
• Title of publication: Layered crystal structure of bicyclic aziridines as revealed by analysis of intermolecular interactions energy
• Authors of publication: Dyakonenko, Viktoriya V.; Maleev, Andrey V.; Zbruyev, Alexander I.; Chebanov, Valentin A.; Desenko, Sergey M.; Shishkin, Oleg V.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1816
• a: 9.407 ± 0.0011 Å
• b: 10.3158 ± 0.0011 Å
• c: 10.7475 ± 0.0012 Å
• α: 116.008 ± 0.011°
• β: 97.704 ± 0.009°
• γ: 104.225 ± 0.01°
• Cell volume: 872.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No