Information card for entry 7242706

Structure parameters

• Chemical name: 3ma
• Formula: C18 H16 F N O
• Calculated formula: C18 H16 F N O
• SMILES: Fc1c2c(c(n(=O)c(c2C)Cc2ccccc2)C)ccc1
• Title of publication: DCM self-trapping by the host deformation in flexible host‒guest molecules
• Authors of publication: Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 4136 - 4142
• a: 8.5788 ± 0.0003 Å
• b: 11.5484 ± 0.0004 Å
• c: 15.5295 ± 0.0004 Å
• α: 71.665 ± 0.001°
• β: 76.089 ± 0.001°
• γ: 77.225 ± 0.001°
• Cell volume: 1399.8 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0754
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No