Information card for entry 4338751

Structure parameters

• Formula: C18 H16 Br N4 O4 Re
• Calculated formula: C18 H16 Br N4 O4 Re
• SMILES: c12ccccc1ccc1[n]2[Re](C#[O])(C#[O])(C#[O])([n]2n1cc(CCCCO)n2)Br
• Title of publication: Luminescence modulations of rhenium tricarbonyl complexes induced by structural variations.
• Authors of publication: Bertrand, Hélène C; Clède, Sylvain; Guillot, Régis; Lambert, François; Policar, Clotilde
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 6204 - 6223
• a: 7.3351 ± 0.0003 Å
• b: 13.5173 ± 0.0007 Å
• c: 19.1874 ± 0.0009 Å
• α: 90°
• β: 90.852 ± 0.001°
• γ: 90°
• Cell volume: 1902.23 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No