Information card for entry 7016446

Structure parameters

• Formula: C22 H31 Cl2 Cu N5 O
• Calculated formula: C22 H31 Cl2 Cu N5 O
• SMILES: C1CNc2ccccc2C[NH]2CC[NH]3CC[NH](Cc4c(cccc4)O1)[Cu]23(Cl)Cl.C(#N)C
• Title of publication: Interaction of Co(ii), Ni(ii) and Cu(ii) with dibenzo-substituted macrocyclic ligands incorporating both symmetrically and unsymmetrically arranged N, O and S donors.
• Authors of publication: Vasilescu, I. M.; Baldwin, D. S.; Bourne, D. J.; Clegg, J. K.; Li, F.; Lindoy, L. F.; Meehan, G. V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 34
• Pages of publication: 8675 - 8684
• a: 21.9824 ± 0.0012 Å
• b: 8.3281 ± 0.0004 Å
• c: 26.8453 ± 0.0015 Å
• α: 90°
• β: 97.319 ± 0.003°
• γ: 90°
• Cell volume: 4874.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No