Information card for entry 2019525

Structure parameters

• Chemical name: Di-μ-bromido-bis[aqua(1,4,7,10,13,16-hexaoxacyclooctadecane)caesium(I)] dihydrate
• Formula: C12 H28 Br Cs O8
• Calculated formula: C12 H28 Br Cs O8
• SMILES: [Br-].[Cs]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.O.O
• Title of publication: Two crown-ether-coordinated caesium halogen salts
• Authors of publication: van Well, Natalija; Klein, Christian; Ritter, Franz; Assmus, Wolf; Krellner, Cornelius; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 455 - 459
• a: 10.7379 ± 0.0005 Å
• b: 8.4198 ± 0.0003 Å
• c: 21.4724 ± 0.0011 Å
• α: 90°
• β: 97.618 ± 0.004°
• γ: 90°
• Cell volume: 1924.21 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes