Information card for entry 7713023

Structure parameters

• Common name: KC4
• Formula: C33 H30 Cl2 Mn N3 O3
• Calculated formula: C32 H28 Mn N3 O3
• SMILES: [Mn]1([n]2c(c3c(C)cc(C)cc3C)cccc2c2[n]1c(ccc2)c1c(C)cc(C)cc1C)(C#[O])(C#[O])(C#[O])C#N
• Title of publication: Mechanistic insights into CO₂ conversion to CO using cyano manganese complexes.
• Authors of publication: Cohen, Kailyn Y.; Nedd, Delaan G.; Evans, Rebecca; Bocarsly, Andrew B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 35.058 ± 0.004 Å
• b: 8.15 ± 0.0009 Å
• c: 23.637 ± 0.003 Å
• α: 90°
• β: 115.81 ± 0.004°
• γ: 90°
• Cell volume: 6079.9 ± 1.3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No