Information card for entry 7210369

Structure parameters

• Chemical name: Bis(benzoylacetonato)bis(3,5-dimethylpyridine)manganese(II)
• Formula: C34 H36 Mn N2 O4
• Calculated formula: C34 H36 Mn N2 O4
• SMILES: CC1=CC(=[O][Mn]2([n]3cc(cc(c3)C)C)(O1)([n]1cc(cc(c1)C)C)OC(=CC(c1ccccc1)=[O]2)C)c1ccccc1
• Title of publication: Tuning of coordination geometry via cooperation of inter- and intramolecular hydrogen bonds in bis(benzoylacetonato)manganese(ii) adducts with pyridine derivatives
• Authors of publication: Cvrtila, Ivica; Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6585
• a: 13.5786 ± 0.0008 Å
• b: 13.5686 ± 0.0012 Å
• c: 18.24 ± 0.002 Å
• α: 90°
• β: 104.845 ± 0.008°
• γ: 90°
• Cell volume: 3248.4 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No