Information card for entry 7207028

Structure parameters

• Common name: Trans-diaqua-bis(ethylenediamine-N, N')-copper(ii) oxalate
• Chemical name: Trans-diaqua-bis(ethylenediamine-N, N')-copper(II) oxalate
• Formula: C6 H20 Cu N4 O6
• Calculated formula: C6 H20 Cu N4 O6
• SMILES: C1C[NH2][Cu]2([NH2]1)[NH2]CC[NH2]2.C(=O)([O-])C(=O)[O-].O.O
• Title of publication: Recurrent H-bond graph motifs between metal tris-ethylenediamine cations and uncoordinated oxalate anions: Fitting a three pin plug into a two pin socket
• Authors of publication: Keene, Tony D.; Hursthouse, Michael B.; Price, Daniel J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 116
• a: 6.4347 ± 0.0006 Å
• b: 6.917 ± 0.0007 Å
• c: 7.7596 ± 0.0006 Å
• α: 90.268 ± 0.004°
• β: 107.581 ± 0.004°
• γ: 108.201 ± 0.003°
• Cell volume: 310.89 ± 0.05 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No