Information card for entry 7001957

Structure parameters

• Formula: C23 H18 Cl Mn N4 O7
• Calculated formula: C23 H18 Cl Mn N4 O7
• SMILES: [Mn]1([n]2cn(c(C)c2)c2ccccc2)([n]2ccccc2c2cccc[n]12)(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-]
• Title of publication: NHC‒manganese(i) complexes as carbene transfer agents
• Authors of publication: Ruiz, Javier; Berros, Ángela; Perandones, Bernabé F.; Vivanco, Marilín
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6999
• a: 8.9537 ± 0.0002 Å
• b: 10.4298 ± 0.0002 Å
• c: 13.127 ± 0.0003 Å
• α: 79.323 ± 0.002°
• β: 80.763 ± 0.001°
• γ: 73.754 ± 0.001°
• Cell volume: 1148.84 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No