Information card for entry 7028040

Structure parameters

• Chemical name: Diaquodibromodioxomolybdenum(VI) dihydrate 18-crown-6
• Formula: C12 H32 Br2 Mo O12
• Calculated formula: C12 H32 Br2 Mo O12
• SMILES: Br[Mo]([OH2])(Br)([OH2])(=O)=O.C1COCCOCCOCCOCCOCCO1.O.O
• Title of publication: Vibrational and crystallographic studies of dioxohalogenomolybdenum(VI) complexes with crown ethers
• Authors of publication: Taylor, Michael J.; Rickard, Clifton E. F.; Kloo, Lars A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 19
• Pages of publication: 3195
• a: 8.669 ± 0.0001 Å
• b: 19.7867 ± 0.0002 Å
• c: 13.5329 ± 0.0001 Å
• α: 90°
• β: 94.284 ± 0.001°
• γ: 90°
• Cell volume: 2314.82 ± 0.04 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No