Information card for entry 7008133

Structure parameters

• Formula: C12 H8 B Cl F4 N3 O3 Re
• Calculated formula: C12 H8 B Cl F4 N3 O3 Re
• SMILES: [B](F)(F)(F)[F-].C(#[O])[Re]1(N=O)(Cl)([n]2ccccc2c2cccc[n]12)C#[O]
• Title of publication: The chemistry of the fac-[Re(CO)2(NO)]2+ fragment in aqueous solution.
• Authors of publication: Kurz, Philipp; Rattat, Dirk; Angst, Daniela; Schmalle, Helmut; Spingler, Bernhard; Alberto, Roger; Berke, Heinz; Beck, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 4
• Pages of publication: 804 - 810
• a: 17.089 ± 0.0005 Å
• b: 12.1972 ± 0.0006 Å
• c: 7.8032 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1626.5 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 8
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1211
• 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