Information card for entry 4087897

Structure parameters

• Formula: C66 H82 Cl2 Mn2 N4
• Calculated formula: C66 H82 Cl2 Mn2 N4
• SMILES: N1(c2c(cccc2C(C)C)C(C)C)C(=[Mn]2(c3ccccc3)[Cl][Mn](=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)(c3ccccc3)[Cl]2)N(C=C1)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: 15.016 ± 0.009 Å
• b: 12.006 ± 0.007 Å
• c: 17.858 ± 0.01 Å
• α: 90°
• β: 105.875 ± 0.008°
• γ: 90°
• Cell volume: 3097 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No