Information card for entry 4324412

Structure parameters

• Chemical name: (μ~2~-(1,1'-ferrocenyl)-bis((nonacarbonyl)-dirhenium-oxy-methylidene)-O,O')- bis(η^5^-cyclopentadienyl)-titanium dihydrate
• Formula: C40 H22 Fe O22 Re4 Ti
• Calculated formula: C40 H18 Fe O22 Re4 Ti
• SMILES: [Re]([Re](C#[O])(C#[O])(C#[O])(C#[O])C1=[O][Ti]23456789([O]=C([Re]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([c]%101[cH]%13[cH]%14[CH]%15[cH]%16%10)[cH]%12[cH]%17[cH]%11%18)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].O.O
• Title of publication: Synthesis, Characterization, and Structural Studies of Multimetallic Ferrocenyl Carbene Complexes of Group VII Transition Metals
• Authors of publication: Daniela I. Bezuidenhout; Simon Lotz; Marilé Landman; David C. Liles
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1521 - 1533
• a: 10.7406 ± 0.0007 Å
• b: 12.1924 ± 0.0008 Å
• c: 18.4356 ± 0.0012 Å
• α: 90.906 ± 0.001°
• β: 94.732 ± 0.001°
• γ: 95.665 ± 0.001°
• Cell volume: 2393.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No