Information card for entry 7243781

Structure parameters

• Formula: C52 H94 Br2 N8 O6
• Calculated formula: C52 H94 Br2 N8 O6
• 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: 8.2545 ± 0.0015 Å
• b: 20.43 ± 0.004 Å
• c: 18.277 ± 0.003 Å
• α: 90°
• β: 100.194 ± 0.006°
• γ: 90°
• Cell volume: 3033.6 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1721
• 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