Information card for entry 7241035

Structure parameters

• Formula: C33 H68 Br3 N3 O4
• Calculated formula: C33 H64 Br3 N3 O4
• Title of publication: Structural investigation of bromide complexation with bipodal, tripodal and tetrapodal cationic molecules
• Authors of publication: Ling, Irene; Sobolev, Alexandre N.; Loh, Sze Le; Turner, Gemma F.; Moggach, Stephen A.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 12.9316 ± 0.0001 Å
• b: 13.8145 ± 0.0001 Å
• c: 21.706 ± 0.0002 Å
• α: 90°
• β: 90.973 ± 0.001°
• γ: 90°
• Cell volume: 3877.08 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No