Information card for entry 7009755

Structure parameters

• Formula: C12 H31 Cl Cu N8 O8 S
• Calculated formula: C12 H31 Cl Cu N8 O8 S
• SMILES: [Cu]123[N](CC[N]2=C(NC(=[NH]3)OCC)N)=C(NC(=[NH]1)OCC)N.[Cl-].S(=O)(=O)(OCC)[O-].O.O
• Title of publication: Anion recognition by conservation of hydrogen-bonding patterns in salts of copper(II) co-ordinated by tetradentate bis(amidino-O-alkylurea) ligands †
• Authors of publication: Blake, Alexander J.; Hubberstey, Peter; Suksangpanya, Unchulee; Wilson, Claire L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3873
• a: 8.3861 ± 0.0007 Å
• b: 11.791 ± 0.001 Å
• c: 12.552 ± 0.001 Å
• α: 93.835 ± 0.002°
• β: 108.332 ± 0.002°
• γ: 104.004 ± 0.002°
• Cell volume: 1129.28 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No