Information card for entry 7005989

Structure parameters

• Formula: C28 H35 Cu3 N9 O5 S2
• Calculated formula: C28 H35 Cu3 N9 O5 S2
• SMILES: [Cu]123([n]4c5cccc4C(=O)N1CC[NH]1[Cu]467[N](CC1)=Cc1c8[O]4[Cu]4([N](=Cc8cc(c1)C)CC[NH]4CCN2C5=O)([OH]36)SC#[N]7)N=C=S.OCC
• Title of publication: Tricopper(II) complexes of unsymmetrical macrocycles incorporating phenol and pyridine moieties: the development of two stepwise routes.
• Authors of publication: Croucher, Paul D.; Klingele, Marco H.; Noble, Andy; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 36
• Pages of publication: 4000 - 4007
• a: 12.6504 ± 0.0007 Å
• b: 25.8725 ± 0.0014 Å
• c: 10.1766 ± 0.0005 Å
• α: 90°
• β: 99.021 ± 0.001°
• γ: 90°
• Cell volume: 3289.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No