Information card for entry 2232685

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(acetato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-acetato- κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-μ-{1,2-bis[4-(pyridin-3-yl)pyrimidin-2- ylsulfanyl]ethane}-κ^2^<i>N</i>^4^,<i>N</i>^4'^] trihydrate]
• Formula: C24 H28 Cd N6 O7 S2
• Calculated formula: C24 H28 Cd N6 O7 S2
• SMILES: [Cd]1234([n]5cccc(c5)c5ccnc(n5)SCCSc5nc(ccn5)c5cccnc5)([O]=C(C)O1)[O]1C(C)=[O][Cd]51([O]=C(C)O5)([O]2C(C)=[O]3)([n]1cccc(c1)c1ccnc(n1)SCCSc1nc(ccn1)c1cccnc1)[n]1cccc(c1)c1ccnc(n1)SCCSc1nc(ccn1)c1ccc[n](c1)[Cd]123([O]=C(C)O1)[O]1C(C)=[O][Cd]51([O]=C(C)O5)([O]2C(C)=[O]3)[n]1cccc(c1)c1ccnc(n1)SCCSc1nc(ccn1)c1ccc[n]4c1.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[(acetato-κ^2^<i>O</i>,<i>O</i>')cadmium]-μ-acetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-μ-{1,2-bis[4-(pyridin-3-yl)pyrimidin-2-ylsulfanyl]ethane}-κ^2^<i>N</i>^4^,<i>N</i>^4'^] trihydrate]
• Authors of publication: Dong, Hua-Ze; Chu, Zhao-Lian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1740
• a: 10.8 ± 0.0012 Å
• b: 14.0816 ± 0.0016 Å
• c: 18.594 ± 0.002 Å
• α: 90°
• β: 95.997 ± 0.002°
• γ: 90°
• Cell volume: 2812.3 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes