Information card for entry 2235216

Structure parameters

• Chemical name: [Bis(pyridin-2-ylmethyl)amine- κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']tricarbonylrhenium(I) bromide monohydrate
• Formula: C15 H14 Br N3 O3.5 Re
• Calculated formula: C15 H14 Br N3 O3.5 Re
• SMILES: [Re]12([n]3c(C[NH]1Cc1[n]2cccc1)cccc3)(C#[O])(C#[O])C#[O].[Br-].O
• Title of publication: [Bis(pyridin-2-ylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']tricarbonylrhenium(I) bromide hemihydrate
• Authors of publication: Schutte, Marietjie; Muller, Theunis J.; Visser, Hendrik G.; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m741 - m742
• a: 21.542 ± 0.005 Å
• b: 11.684 ± 0.005 Å
• c: 15.126 ± 0.005 Å
• α: 90°
• β: 118.172 ± 0.005°
• γ: 90°
• Cell volume: 3356 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for all reflections included in the refinement: 0.0312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes