Information card for entry 7241030

Structure parameters

• Formula: C42 H90 Br4 N4 O6
• Calculated formula: C42 H90 Br4 N4 O6
• 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: 7.7789 ± 0.0002 Å
• b: 12.379 ± 0.0003 Å
• c: 13.5879 ± 0.0004 Å
• α: 100.65 ± 0.002°
• β: 106.613 ± 0.002°
• γ: 99.807 ± 0.002°
• Cell volume: 1197.13 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No