Information card for entry 7016820

Structure parameters

• Formula: C20 H17 Br N3 O5 Re
• Calculated formula: C20 H17 Br N3 O5 Re
• SMILES: [Re]1(Br)([n]2cccc3c(NC(=O)C)cc4ccc[n]1c4c23)(C#[O])(C#[O])C#[O].O=C(C)C
• Title of publication: Luminescent rhenium(i) complexes with acetylamino- and trifluoroacetylamino-containing phenanthroline ligands: Anion-sensing study.
• Authors of publication: Ng, Chi-On; Lai, Sze-Wing; Feng, Hua; Yiu, Shek-Man; Ko, Chi-Chiu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10020 - 10028
• a: 7.4454 ± 0.0002 Å
• b: 12.9411 ± 0.0002 Å
• c: 13.0901 ± 0.0003 Å
• α: 118.902 ± 0.002°
• β: 99.42 ± 0.002°
• γ: 93.226 ± 0.002°
• Cell volume: 1075.81 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No