Information card for entry 2217034

Structure parameters

• Chemical name: [2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4- carboxylato(2-)](dipyrazino[2,3-<i>f</i>][1,10]phenanthroline)cobalt(II) dihydrate
• Formula: C33 H22 Co N10 O6
• Calculated formula: C33 H22 Co N10 O6
• SMILES: [Co]123(OC(=O)C4N1C(=O)NC(=O)C=4)([n]1cccc4c5nccnc5c5ccc[n]2c5c14)[n]1cccc2c4nccnc4c4ccc[n]3c4c12.O.O
• Title of publication: [2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylato(2{-})]bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)cobalt(II) dihydrate
• Authors of publication: Rentao Wu; Jikun Li; Zebao Zheng; Wenzeng Duan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m100 - m100
• a: 15.9468 ± 0.0007 Å
• b: 13.3765 ± 0.0006 Å
• c: 15.5661 ± 0.0007 Å
• α: 90°
• β: 117.561 ± 0.001°
• γ: 90°
• Cell volume: 2943.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes