Information card for entry 7233432

Structure parameters

• Chemical name: 7-amino-2-chloro-5,6,8-trifluoroquinoline 18-crown-6, associate 2:1
• Formula: C30 H32 Cl2 F6 N4 O6
• Calculated formula: C30 H32 Cl2 F6 N4 O6
• Title of publication: Impact of molecular packing rearrangement on solid-state fluorescence: polyhalogenated N-hetarylamines vs. their co-crystals with 18-crown-6
• Authors of publication: Vaganova, Tamara A.; Gatilov, Yurij V.; Benassi, Enrico; Chuikov, Igor P.; Pishchur, Denis P.; Malykhin, Evgenij V.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 39
• Pages of publication: 5931
• a: 12.5421 ± 0.0005 Å
• b: 9.4386 ± 0.0003 Å
• c: 14.5435 ± 0.0006 Å
• α: 90°
• β: 106.472 ± 0.002°
• γ: 90°
• Cell volume: 1651 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No