Information card for entry 7004755

Structure parameters

• Formula: C9 H16 Br2 N3 O4 Re
• Calculated formula: C9 H14 Br2 N3 O4 Re
• SMILES: [Re]123(Br)(C(=O)[N]41CC[NH]2CC[NH]3CC4)(C#[O])C#[O].[Br-].O
• Title of publication: Ligand-mediated decarbonylation as an efficient synthetic method to Re(i) and Re(ii) dicarbonyl complexes
• Authors of publication: Zobi, Fabio; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 5287 - 5289
• a: 8.2862 ± 0.0006 Å
• b: 14.8528 ± 0.0008 Å
• c: 11.8676 ± 0.0006 Å
• α: 90°
• β: 90.936 ± 0.005°
• γ: 90°
• Cell volume: 1460.39 ± 0.15 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.755
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No