Information card for entry 2238709

Structure parameters

• Chemical name: Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-κ^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate
• Formula: C14 H30 Ba N4 O20
• Calculated formula: C14 H30 Ba N4 O20
• SMILES: C1(C(=[N]2O)C(=O)C(=C([O-])/C1=N\O)C)=[O][Ba]12([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[O]=C2C(=[N]1O)C(=O)C(=C([O-])/C2=N\O)C
• Title of publication: Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-κ^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate
• Authors of publication: Dinh Do, Nguyen; Kovalchukova, Olga; Stash, Adam; Strashnova, Svetlana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m602 - m603
• a: 17.235 ± 0.003 Å
• b: 6.736 ± 0.001 Å
• c: 23.074 ± 0.005 Å
• α: 90°
• β: 108.61 ± 0.03°
• γ: 90°
• Cell volume: 2538.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No