Information card for entry 7208641

Structure parameters

• Formula: C14 H11 N2 Na O8
• Calculated formula: C14 H11 N2 Na O8
• SMILES: C([O-])(=O)C(=O)[O-].[Na+].c1cc(cc[nH+]1)c1cc[nH+]cc1.OC(=O)C(=O)[O-]
• Title of publication: Crystal engineering through charge-assisted hydrogen bonds, multiple C‒H⋯O bonds and π‒π stacking: from (H2bipy)[Cu(ox)2] to (H2bipy)[NaH(ox)2] and (H2bipy)[H2(ox)2] (H2bipy = 4,4′-bipyridin-1,1′-dium; ox = oxalate)
• Authors of publication: Chen, Xiaocui; Han, Shumin; Wang, Ruiyao
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6400
• a: 3.642 ± 0.0012 Å
• b: 9.706 ± 0.003 Å
• c: 10.459 ± 0.003 Å
• α: 109.23 ± 0.003°
• β: 100.133 ± 0.003°
• γ: 99.271 ± 0.003°
• Cell volume: 333.96 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No