Information card for entry 7005754

Structure parameters

• Formula: C17 H27 N7 O3 S3 Zn
• Calculated formula: C17 H27 N7 O3 S3 Zn
• SMILES: [Zn]123(SC(=N[N]1=C(C(=[N]2N=C(S3)NC)C)C)N/N=C(/c1ccccc1O)C)[OH2].S(=O)(C)C
• Title of publication: The exocyclic functionalisation of bis(thiosemicarbazonate) complexes of zinc and copper: the synthesis of monomeric and dimeric species.
• Authors of publication: Christlieb, Martin; Struthers, Harriet S. R.; Bonnitcha, Paul D.; Cowley, Andrew R.; Dilworth, Jonathan R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 5043 - 5054
• a: 16.7287 ± 0.0002 Å
• b: 13.7692 ± 0.0002 Å
• c: 20.6788 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4763.17 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0465
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No