Information card for entry 2218247

Structure parameters

• Chemical name: aquachlorido{6,6'-di-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)‒chlorido{6,6'-di-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(methanol-κ<i>O</i>)manganese(III) (1/1)
• Formula: C57 H66 Cl2 Mn2 N4 O6
• Calculated formula: C57 H66 Cl2 Mn2 N4 O6
• SMILES: [Mn]123(Cl)(Oc4c(cccc4C=[N]2c2ccccc2[N]3=Cc2cccc(c2O1)C(C)(C)C)C(C)(C)C)[OH2].[Mn]123(Cl)(Oc4c(cccc4C=[N]2c2ccccc2[N]3=Cc2cccc(c2O1)C(C)(C)C)C(C)(C)C)[OH]C
• Title of publication: The cocrystal aquachlorido{6,6'-di-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}manganese(III)‒chlorido{6,6'-di-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(methanol-κ<i>O</i>)manganese(III) (1/1)
• Authors of publication: Eltayeb, Naser Eltaher; Teoh, Siang Guan; Chantrapromma, Suchada; Fun, Hoong-Kun; Adnan, Rohana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m626 - m627
• a: 13.108 ± 0.0003 Å
• b: 13.8794 ± 0.0003 Å
• c: 14.6085 ± 0.0003 Å
• α: 95.177 ± 0.001°
• β: 99.996 ± 0.001°
• γ: 95.639 ± 0.001°
• Cell volume: 2589.08 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1085
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes