Information card for entry 7001779

Structure parameters

• Formula: C72 H64 F6 Fe N4 O5 P3 Re Ru
• Calculated formula: C72 H64 F6 Fe N4 O5 P3 Re Ru
• SMILES: [Re]1([n]2ccc(C#C[Ru]34567([P]([c]89[cH]%10[Fe]%11%12%13%14%15%168([cH]%10[cH]%11[cH]9%12)[c]8([P]3(c3ccccc3)c3ccccc3)[cH]%13[cH]%14[cH]%15[cH]%168)(c3ccccc3)c3ccccc3)[cH]3[cH]4[cH]5[cH]6[cH]73)cc2)([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1
• Title of publication: Organobimetallic RuII‒ReI 4-ethynylpyridyl complexes: structures and non-linear optical properties
• Authors of publication: Ge, Qingchun; Corkery, T. Christopher; Humphrey, Mark G.; Samoc, Marek; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6192
• a: 10.7232 ± 0.0004 Å
• b: 16.4535 ± 0.0005 Å
• c: 37.8595 ± 0.0012 Å
• α: 90°
• β: 93.891 ± 0.001°
• γ: 90°
• Cell volume: 6664.3 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• 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: 0.079
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No