Information card for entry 7036792

Structure parameters

• Formula: C12 H12 Cl N4 O3 Re
• Calculated formula: C12 H12 Cl N4 O3 Re
• SMILES: [Re]1(Cl)(C#[O])(=C2N(CN3C=1N(C=C3)C)C=CN2C)(C#[O])C#[O]
• Title of publication: Rhenium complexes of bidentate, bis-bidentate and tridentate N-heterocyclic carbene ligands.
• Authors of publication: Chan, Chung Ying; Barnard, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19126 - 19140
• a: 7.676 ± 0.0003 Å
• b: 17.0407 ± 0.0007 Å
• c: 11.3204 ± 0.0005 Å
• α: 90°
• β: 91.879 ± 0.004°
• γ: 90°
• Cell volume: 1479.96 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.024
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No