Information card for entry 7121002

Structure parameters

• Formula: C57 H36 Br I4 P
• Calculated formula: C57 H36 Br I4 P
• Title of publication: Diamondoid architectures from halogen-bonded halides.
• Authors of publication: Gunawardana, C. A.; Đaković, M; Aakeröy, C B
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 607 - 610
• a: 17.4076 ± 0.0009 Å
• b: 17.4445 ± 0.0011 Å
• c: 34.0495 ± 0.0019 Å
• α: 90°
• β: 90.184 ± 0.004°
• γ: 90°
• Cell volume: 10339.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No