Information card for entry 7202936

Structure parameters

• Formula: C30 H48 N6 O4 S8 Zn2
• Calculated formula: C30 H48 N6 O4 S8 Zn2
• SMILES: [Zn]12([S]=C(S1)N(CCO)CC)([S]=C(S2)N(CCO)CC)[n]1ccc(cc1)c1cc[n]([Zn]23([S]=C(S2)N(CCO)CC)[S]=C(S3)N(CCO)CC)cc1
• 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: 11.074 ± 0.006 Å
• b: 13.249 ± 0.005 Å
• c: 15.35 ± 0.006 Å
• α: 104.546 ± 0.007°
• β: 107.095 ± 0.015°
• γ: 92.74 ± 0.008°
• Cell volume: 2065.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No