Information card for entry 1545792

Structure parameters

• Formula: C16 H36 I3 N
• Calculated formula: C16 H36 I3 N
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.I[I-]I
• 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: 9.463 ± 0.003 Å
• b: 15.553 ± 0.005 Å
• c: 15.805 ± 0.005 Å
• α: 83.658 ± 0.007°
• β: 74.285 ± 0.006°
• γ: 78.5 ± 0.006°
• Cell volume: 2190.3 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No