Information card for entry 2217101

Structure parameters

• Chemical name: Bis{μ-2,2'-[1,1'-(ethane-1,2- diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-κO)manganese(III)] dihydrate
• Formula: C50 H50 Mn2 N4 O10
• Calculated formula: C50 H50 Mn2 N4 O10
• SMILES: [Mn]1234(OC(=O)c5ccccc5)Oc5ccccc5C(C)=[N]2CC[N]3=C(C)c2ccccc2[O]1[Mn]123(OC(=O)c5ccccc5)Oc5ccccc5C(C)=[N]2CC[N]3=C(C)c2ccccc2[O]14.O.O
• Title of publication: Bis{μ-2,2'-[1,1'-(ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis[(benzoato-κ<i>O</i>)manganese(III)] dihydrate
• Authors of publication: Thampidas, V. S; Radhakrishnan, T.; Pike, Robert D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m150 - m151
• a: 12.9376 ± 0.0004 Å
• b: 12.3983 ± 0.0004 Å
• c: 13.847 ± 0.0004 Å
• α: 90°
• β: 103.702 ± 0.002°
• γ: 90°
• Cell volume: 2157.91 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes