Information card for entry 7027615

Structure parameters

• Formula: C42 H30 Cl2 Fe O7 P2 Ru3 Se2
• Calculated formula: C42 H28 Cl2 Fe O7 P2 Ru3 Se2
• SMILES: [Ru]123([Ru]45([Ru]([Se]14)([Se]25)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P]([c]12[Fe]456789%10([cH]1[cH]4[cH]5[cH]26)[c]1([P]3(c2ccccc2)c2ccccc2)[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
• Title of publication: Chelating versus bridging behaviour and NMR fluxionality of dppf in the nido clusters [M3Se2(CO)7(dppf )] [M = Fe or Ru, dppf = Fe(η5-C5H4PPh2)2]. Crystal structure of the chelated ruthenium derivative †
• Authors of publication: Cauzzi, Daniele; Graiff, Claudia; Massera, Chiara; Predieri, Giovanni; Tiripicchio, Antonio; Acquotti, Domenico
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 3515
• a: 9.201 ± 0.002 Å
• b: 12.02 ± 0.003 Å
• c: 21.405 ± 0.005 Å
• α: 79.77 ± 0.02°
• β: 84.24 ± 0.03°
• γ: 72.31 ± 0.02°
• Cell volume: 2216.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.1012
• Goodness-of-fit parameter for all reflections: 0.561
• Goodness-of-fit parameter for significantly intense reflections: 0.68
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No