Information card for entry 7030696

Structure parameters

• Formula: C12 H18 Cl N6 O3 Re
• Calculated formula: C12 H18 Cl N6 O3 Re
• SMILES: C1(NCCN1)=[Re](=C1NCCN1)(C#[O])(C#[O])(=C1NCCN1)C#[O].[Cl-]
• Title of publication: Synthesis of NHC complexes by template controlled cyclization of β-functionalized isocyanides
• Authors of publication: Flores-Figueroa, Aarón; Kaufhold, Oliver; Feldmann, Kai-Oliver; Hahn, F. Ekkehardt
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9334 - 9342
• a: 14.8438 ± 0.0003 Å
• b: 14.8438 ± 0.0003 Å
• c: 14.8438 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270.66 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002651
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No