Information card for entry 7707580

Structure parameters

• Formula: C56 H84 Br5 K2 N3 O32 Ru8
• Calculated formula: C56 H84 Br5 K2 N3 O32 Ru8
• SMILES: [Ru]123([Ru]45([Br]6[Ru]78([Ru]9%10([Br][Ru]%11%12([Ru]%13%14([Br]%15[Ru]%16%17([Ru]%18([Br]1[K]1%19(Br)([O]2=C([O]47)[O]91)([O]%18=C([O]%14%16)[O]%12%19)[O]=C(C)C)(C#[O])(C#[O])[O]3=C1[O]5[K]26%15([O]8=C([O]%10%11)[O]%132)([O]%171)([O]=C(C)C)[O]=C(C)C)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.C(=O)(C)C
• Title of publication: One-pot atmospheric pressure synthesis of [H₃Ru₄(CO)₁₂]<sup/>.
• Authors of publication: Cesari, Cristiana; Bortoluzzi, Marco; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 27
• Pages of publication: 9610 - 9622
• a: 17.21 ± 0.003 Å
• b: 24.421 ± 0.004 Å
• c: 19.758 ± 0.004 Å
• α: 90°
• β: 90.98 ± 0.006°
• γ: 90°
• Cell volume: 8303 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1745
• Residual factor for significantly intense reflections: 0.1514
• Weighted residual factors for significantly intense reflections: 0.3548
• Weighted residual factors for all reflections included in the refinement: 0.3675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No