Information card for entry 7121004

Structure parameters

• Formula: C57 H36 Cl I4 P
• Calculated formula: C57 H36 Cl 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: 17.373 ± 0.0006 Å
• b: 17.4497 ± 0.0007 Å
• c: 33.5122 ± 0.0011 Å
• α: 90°
• β: 90.168 ± 0.004°
• γ: 90°
• Cell volume: 10159.3 ± 0.6 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: 0.086
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No