Information card for entry 7013283

Structure parameters

• Common name: (Cu(cyma)!2$) * H!2$O
• Formula: C8 H10 Cu N6 O5
• Calculated formula: C8 H10 Cu N6 O5
• SMILES: [Cu]12(OC(=C(C(=[O]1)N)C#N)N)OC(=C(C(=[O]2)N)C#N)N.O
• Title of publication: Structural characterisation of a water intercalated bis-amide tecton and copper promoted monohydration of a dinitrile
• Authors of publication: Bjernemose, Jens K.; McKenzie, Christine J.; Raithby, Paul R.; Teat, Simon J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 13
• Pages of publication: 2639
• a: 8.5923 ± 0.0005 Å
• b: 11.2749 ± 0.0007 Å
• c: 12.5768 ± 0.0008 Å
• α: 90°
• β: 106.065 ± 0.002°
• γ: 90°
• Cell volume: 1170.83 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No