Information card for entry 4320261

Structure parameters

• Common name: compound_3
• Formula: C28 H45 Au Cl4 O12
• Calculated formula: C28 H45 Au Cl4 O12
• SMILES: [OH2][H][OH2].[Au](Cl)(Cl)(Cl)[Cl-].C1Oc2c(OCCOCCOCCOC1)cccc2.C1COCCOCCOCCOc2c(O1)cccc2
• Title of publication: Oxonium Ions from Aqua Regia: Isolation by Hydrogen Bonding to Crown Ethers
• Authors of publication: Maria Calleja; Karin Johnson; Warwick J. Belcher; Jonathan W. Steed
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4978 - 4985
• a: 9.295 ± 0.0006 Å
• b: 10.2293 ± 0.0011 Å
• c: 11.6412 ± 0.0011 Å
• α: 64.767 ± 0.001°
• β: 88.627 ± 0.001°
• γ: 66.994 ± 0.001°
• Cell volume: 907.98 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No