Information card for entry 1508407

Structure parameters

• Formula: C10 H18 Ba N2 O18
• Calculated formula: C10 H18 Ba N2 O18
• SMILES: [Ba]1234([OH2])([OH2])([O]=C(O)C(=O)O1)([O]=C(O)C(=O)O2)([O]=C(O)C(=O)O3)[O]=C(O)C(=O)O4.[NH3+]CC[NH3+]
• Title of publication: Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4
• Authors of publication: Iveson, Samuel J.; Johnston, Chloe B.; Harrison, William T.A.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 59 - 68
• a: 12.7393 ± 0.0007 Å
• b: 13.0111 ± 0.0007 Å
• c: 5.605 ± 0.0003 Å
• α: 90°
• β: 104.208 ± 0.004°
• γ: 90°
• Cell volume: 900.62 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No