Information card for entry 7202937

Structure parameters

• Formula: C32 H56 N6 O6 S8 Zn2
• Calculated formula: C32 H56 N6 O6 S8 Zn2
• SMILES: C1(N(CCO)CC)=[S][Zn]2([n]3ccc(c4cc[n]([Zn]56([S]=C(N(CCO)CC)S5)[S]=C(N(CCO)CC)S6)cc4)cc3)(S1)[S]=C(N(CCO)CC)S2.OC.OC
• Title of publication: 3D-, 2D- and 1D-supramolecular structures of {Zn[S2CN(CH2CH2OH)R]2}2 and their {Zn[S2CN(CH2CH2OH)R]2}2(4,4′-bipyridine) adducts for R = CH2CH2OH, Me or Et: polymorphism and pseudo-polymorphism
• Authors of publication: Benson, Ronald E.; Ellis, Carol A.; Lewis, Clairissa E.; Tiekink, Edward R.T.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 930
• a: 9.5416 ± 0.0018 Å
• b: 11.309 ± 0.002 Å
• c: 11.418 ± 0.002 Å
• α: 75.64 ± 0.004°
• β: 73.016 ± 0.004°
• γ: 85.238 ± 0.004°
• Cell volume: 1141.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No