Information card for entry 2214792

Structure parameters

• Common name: (dipivaloylmethanato)bis(1,10-phenanthroline)potassium benzene solvate
• Chemical name: Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I) benzene sesquisolvate
• Formula: C44 H44 K N4 O2
• Calculated formula: C44 H44 K N4 O2
• SMILES: [K]123([O]=C(C(C)(C)C)C=C(O1)C(C)(C)C)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.c1ccccc1.c1ccccc1
• Title of publication: Bis(1,10-phenanthroline)(2,2,6,6-tetramethylheptane-3,5-dionato)potassium(I) benzene sesquisolvate
• Authors of publication: Tsymbarenko, Dmitry M.; Korsakov, Igor E.; Kaul, Andrey R.; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2195 - m2195
• a: 10.11 ± 0.002 Å
• b: 22.419 ± 0.005 Å
• c: 17.099 ± 0.003 Å
• α: 90°
• β: 98.55 ± 0.03°
• γ: 90°
• Cell volume: 3832.5 ± 1.4 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: 0.1228
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes