Information card for entry 1545791

Structure parameters

• Formula: C16 H36 Cl0.07 I4.93 N
• Calculated formula: C16 H36 Cl0.0738 I4.9262 N
• Title of publication: FDHALO17: Probing covalency in halogen bonds through Donor K-edge X-ray Absorption Spectroscopy: polyhalides as coordination complexes
• Authors of publication: Mustoe, Chantal L.; Yu, Darren; Gunabalasingam, Mathusan; Patrick, Brian O.; Kennepohl, Pierre
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 19.948 ± 0.003 Å
• b: 28.361 ± 0.005 Å
• c: 9.3012 ± 0.0016 Å
• α: 90°
• β: 96.59 ± 0.004°
• γ: 90°
• Cell volume: 5227.3 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No