Information card for entry 2018816

Structure parameters

• Chemical name: <i>trans</i>-Bis(dimethylformamide-κ<i>O</i>)bis[<i>N</i>,<i>N</i>'-<i>N</i>'',<i>N</i>'''-tetra-<i>tert</i>-butyloxybis(phosphonic diamide-κ<i>O</i>)]manganese(II) dichloride dihydrate
• Formula: C38 H98 Cl2 Mn N10 O10 P4
• Calculated formula: C38 H98 Cl2 Mn N10 O10 P4
• SMILES: C(C)(NP1(NC(C)(C)C)=[O][Mn]2([O]=CN(C)C)([O]=P(NC(C)(C)C)(NC(C)(C)C)[O]=P(NC(C)(C)C)(NC(C)(C)C)O2)([O]=P(O1)(NC(C)(C)C)NC(C)(C)C)[O]=CN(C)C)(C)C.O.[Cl-].O.[Cl-]
• Title of publication: A novel amido‒pyrophosphate Mn^II^ chelate complex with the synthetic ligand O{P(O)[NHC(CH~3~)~3~]~2~}~2~ (<i>L</i>): [Mn(<i>L</i>)~2~{OC(H)N(CH~3~)~2~}~2~]Cl~2~·2H~2~O
• Authors of publication: Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 225 - 228
• a: 10.978 ± 0.0003 Å
• b: 12.7452 ± 0.0003 Å
• c: 12.7755 ± 0.0003 Å
• α: 63.131 ± 0.002°
• β: 68.173 ± 0.002°
• γ: 83.141 ± 0.002°
• Cell volume: 1477.67 ± 0.07 ų
• Cell temperature: 120.3 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.71
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes