Information card for entry 1512147

Structure parameters

• Common name: Bromine hydrate
• Formula: Br38.27 H344 O172
• Calculated formula: Br38.2808 H344 O172
• 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: 23.0436 ± 0.0009 Å
• b: 23.0436 ± 0.0009 Å
• c: 12.0745 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6411.7 ± 0.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 136
• Hermann-Mauguin space group symbol: P 42/m n m
• Hall space group symbol: -P 4n 2n
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No