Information card for entry 4087894

Structure parameters

• Formula: C33 H40 Cl2 Mn N4
• Calculated formula: C33 H40 Cl2 Mn N4
• SMILES: [Mn](Cl)(Cl)([n]1ccc(cc1)C#N)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Reactivity of Manganese(II) Complexes Containing N-Heterocyclic Carbene Ligands
• Authors of publication: Al-Afyouni, Malik H.; Krishnan, V. Mahesh; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5088
• a: 11.407 ± 0.0004 Å
• b: 15.498 ± 0.0008 Å
• c: 19.868 ± 0.0013 Å
• α: 90°
• β: 113.77 ± 0.007°
• γ: 90°
• Cell volume: 3214.4 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• 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: 0.076
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No