Information card for entry 7216569

Structure parameters

• Common name: [CuL2e]Cl2.3H2O.MeOH
• Formula: C11 H32 Cl2 Cu N8 O6
• Calculated formula: C11 H32 Cl2 Cu N8 O6
• SMILES: [Cu]123[N](CC[N]2=C(NC(=[NH]3)OCC)N)=C(NC(=[NH]1)OCC)N.[Cl-].[Cl-].O.O.O.OC
• Title of publication: Hydrogen-bonded supramolecular synthons in complexes of copper(ii) halides with polymethylene-linked bis(amidino-O-alkylurea) ligands
• Authors of publication: Suksangpanya, Unchulee; Blake, Alexander J.; Hubberstey, Peter; Wilson, Claire
• Journal of publication: CrystEngComm
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 92
• Pages of publication: 552
• a: 6.624 ± 0.001 Å
• b: 12.677 ± 0.002 Å
• c: 13.059 ± 0.002 Å
• α: 94.082 ± 0.002°
• β: 99.368 ± 0.003°
• γ: 91.58 ± 0.003°
• Cell volume: 1078.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections: 0.945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No