Information card for entry 7016443

Structure parameters

• Formula: C20 H27 N3 O S
• Calculated formula: C20 H27 N3 O S
• SMILES: c12c(cccc1)CNCCOCCNCc1c(cccc1)SCCN2
• 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: 8.9772 ± 0.0008 Å
• b: 11.2223 ± 0.0008 Å
• c: 11.6609 ± 0.0015 Å
• α: 116.367 ± 0.008°
• β: 110.079 ± 0.009°
• γ: 94.316 ± 0.006°
• Cell volume: 951.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No