Information card for entry 7212205

Structure parameters

• Formula: C18 H17 Br N2
• Calculated formula: C18 H17 Br N2
• SMILES: Brc1ccc(C2=NC(N3[C@H]2[C@H]3c2ccccc2)(C)C)cc1.Brc1ccc(C2=NC(N3[C@@H]2[C@@H]3c2ccccc2)(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: 10.199 ± 0.002 Å
• b: 16.027 ± 0.002 Å
• c: 10.752 ± 0.003 Å
• α: 90°
• β: 117.549 ± 0.002°
• γ: 90°
• Cell volume: 1558.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No