Information card for entry 7130613

Structure parameters

• Formula: C60 Bi10 Br40 O25
• Calculated formula: C60 Bi10 Br40 O25
• Title of publication: Triple helix and rod structures of the antiseptic drug bibrocathol revealed by electron crystallography
• Authors of publication: Svensson Grape, Erik; Willhammar, Tom; Inge, Andrew Ken
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.01 ± 0.09 Å
• b: 27.26 ± 0.14 Å
• c: 26.21 ± 0.13 Å
• α: 90°
• β: 94.7 ± 0.2°
• γ: 90°
• Cell volume: 12113 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2979
• Residual factor for significantly intense reflections: 0.2346
• Weighted residual factors for significantly intense reflections: 0.5186
• Weighted residual factors for all reflections included in the refinement: 0.5555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No