Information card for entry 7243780

Structure parameters

• Formula: C60 H102 Br2 F12 N8 O2
• Calculated formula: C60 H102 Br2 F12 N8 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: 21.98 ± 0.002 Å
• b: 8.6346 ± 0.001 Å
• c: 19.393 ± 0.0018 Å
• α: 90°
• β: 99.074 ± 0.003°
• γ: 90°
• Cell volume: 3634.5 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1752
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No