Information card for entry 2014947

Structure parameters

• Chemical name: {[N,N-bis(2-pyridylmethyl)amino]ethanol-κ^3^N,N',N''}tricarbonylrhenium(I) bromide methanol solvate
• Formula: C18 H21 Br N3 O5 Re
• Calculated formula: C18 H21 Br N3 O5 Re
• SMILES: [Re]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)CCO)(C#[O])(C#[O])C#[O].[Br-].OC
• Title of publication: A new tricarbonylrhenium(I) compound incorporating the tridentate ligand <i>N</i>,<i>N</i>-bispicolyl-2-ethanolamine
• Authors of publication: Banerjee, Sangeeta Ray; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m275 - m277
• a: 14.962 ± 0.002 Å
• b: 16.577 ± 0.003 Å
• c: 18.117 ± 0.003 Å
• α: 90°
• β: 112.881 ± 0.003°
• γ: 90°
• Cell volume: 4139.9 ± 1.2 ų
• Cell temperature: 91 ± 2 K
• Ambient diffraction temperature: 91 ± 2 K
• Number of distinct elements: 6
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes