Information card for entry 7200385

Structure parameters

• Common name: [Cu(cdm)(acac)(H2O)]2.4H2O
• Chemical name: [Cu(cdm)(acac)(H2O)]2.4H2O
• Formula: C18 H30 Cu2 N6 O12
• Calculated formula: C18 H22 Cu2 N6 O12
• SMILES: C1(C#[N][Cu]2(OC(=CC(=[O]2)C)C)([OH2])N=C=C(C#[N][Cu]2(OC(=CC(=[O]2)C)C)(N=C=1)[OH2])C(=O)N)C(=O)N.O.O.O.O
• Title of publication: Destabilisation of a dual-synthon hydrogen bonding motif by packing effects and competing hydrogen bond donors
• Authors of publication: Turner, David R.; Pek, Sze Nee; Batten, Stuart R.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 87
• a: 8.1154 ± 0.001 Å
• b: 8.9932 ± 0.0009 Å
• c: 11.154 ± 0.0011 Å
• α: 113.154 ± 0.006°
• β: 101.507 ± 0.006°
• γ: 101.847 ± 0.006°
• Cell volume: 696.12 ± 0.14 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.052
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No