Information card for entry 1512134

Structure parameters

• Common name: chlorine bromine hydrate
• Formula: Br6.06 Cl8.31 H92 O46
• Calculated formula: Br6.0576 Cl8.3136 H92 O46.0124
• Title of publication: Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding
• Authors of publication: Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 27
• Pages of publication: 14176
• a: 11.9619 ± 0.0004 Å
• b: 11.9619 ± 0.0004 Å
• c: 11.9619 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711.59 ± 0.1 ų
• Cell temperature: 100.01 ± 0.01 K
• Ambient diffraction temperature: 100.01 ± 0.01 K
• Number of distinct elements: 4
• Space group number: 223
• Hermann-Mauguin space group symbol: P m -3 n
• Hall space group symbol: -P 4n 2 3
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No