Information card for entry 7247316

Structure parameters

• Chemical name: 1,3,5-tris(4-cyano-phenoxymethyl)mesitylene
• Formula: C33 H27 N3 O3
• Calculated formula: C33 H27 N3 O3
• Title of publication: C–H hydrogen bond and halogen bond directed self-assembly of ethereal podands and C–X⋯F−/HF2− halogen bonding in solution
• Authors of publication: Dutta, Dipjyoti; Gogoi, Anamika; Dutta, Rupjyoti; Harmalkar, Sarvesh S.; Lama, Prem; Dey, Sandeep Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 5650 - 5659
• a: 30.916 ± 0.01 Å
• b: 8.682 ± 0.003 Å
• c: 25.527 ± 0.008 Å
• α: 90°
• β: 119.415 ± 0.011°
• γ: 90°
• Cell volume: 5968 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1527
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No