Information card for entry 7243779

Structure parameters

• Formula: C28 H30 F12 N6 O2
• Calculated formula: C28 H30 F12 N6 O2
• Title of publication: Exploring cyclohexane/piperazine-urea motifs for spherical halide (X = Cl−/Br−) recognition: effects on anion coordination, photoluminescence, and morphological tunability
• Authors of publication: Basak, Megha; Das, Asesh; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 7771 - 7780
• a: 12.8556 ± 0.0012 Å
• b: 13.8433 ± 0.0013 Å
• c: 8.8264 ± 0.0011 Å
• α: 90°
• β: 99.395 ± 0.009°
• γ: 90°
• Cell volume: 1549.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.2657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No