Information card for entry 7001780

Structure parameters

• Formula: C18 H11 Br N3 O3 Re
• Calculated formula: C18 H11 Br N3 O3 Re
• SMILES: [Re]1(Br)([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O]
• 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: 31.1691 ± 0.0016 Å
• b: 7.126 ± 0.0004 Å
• c: 16.8518 ± 0.0008 Å
• α: 90°
• β: 110.967 ± 0.002°
• γ: 90°
• Cell volume: 3495.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0204
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No