Information card for entry 7212203

Structure parameters

• Formula: C18 H17 F N2
• Calculated formula: C18 H17 F N2
• SMILES: Fc1ccc([C@H]2N3[C@@H]2C(=NC3(C)C)c2ccccc2)cc1.Fc1ccc([C@@H]2N3[C@H]2C(=NC3(C)C)c2ccccc2)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: 9.3776 ± 0.0011 Å
• b: 9.5002 ± 0.001 Å
• c: 9.7109 ± 0.0012 Å
• α: 70.32 ± 0.011°
• β: 66.525 ± 0.012°
• γ: 89.942 ± 0.009°
• Cell volume: 738.25 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1175
• 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