Information card for entry 8102015

Structure parameters

• Chemical name: aquachloro[N,N'-bis(3-ethoxysalicylidene)ethylenediiminato]manganese(III) dihydrate
• Formula: C20 H28 Cl Mn N2 O7
• Calculated formula: C20 H28 Cl Mn N2 O7
• SMILES: [Mn]123(Cl)(Oc4c(OCC)cccc4C=[N]2CC[N]3=Cc2cccc(OCC)c2O1)[OH2].O.O
• Title of publication: Crystal structure of aquachloro[N,N'-bis(3-ethoxy-salicylidene)ethylenediiminato] manganese(III) dihydrate, [Mn(C~20~H~22~N~2~O~4~)Cl(H~2~O)] · 2H~2~O
• Authors of publication: Hwang, I.-C.; Ha, K.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 363 - 364
• a: 11.8626 ± 0.0013 Å
• b: 13.9595 ± 0.0015 Å
• c: 14.0048 ± 0.0016 Å
• α: 90°
• β: 103.99 ± 0.002°
• γ: 90°
• Cell volume: 2250.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No