Information card for entry 1520470

Structure parameters

• Formula: C17 H15 Br Cl N2 O3 Re
• Calculated formula: C17 H15 Br Cl N2 O3 Re
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1cc(cc2)CCCCBr)(C#[O])(C#[O])C#[O]
• Title of publication: C17H15BrClN2O3Re
• Authors of publication: Fletcher, Nicholas C.; Montgomery, Heather; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1260
• a: 8.5959 ± 0.0002 Å
• b: 13.7519 ± 0.0004 Å
• c: 15.1599 ± 0.0005 Å
• α: 90°
• β: 92.572 ± 0.002°
• γ: 90°
• Cell volume: 1790.25 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No