Information card for entry 7208125

Structure parameters

• Formula: C32 H48 Cd2 N12 O2 S6
• Calculated formula: C32 H48 Cd2 N12 O2 S6
• SMILES: CNC1=N[N]2=C(C)c3cccc(c3)C(=[N]3N=C(NC)S[Cd]43[N](=C(C)c3cccc(c3)C(=[N]3[Cd]2(S1)SC(=N3)NC)C)N=C(NC)S4)C.O=S(C)C.O=S(C)C
• Title of publication: Chains or grids of cadmium(ii) helicates?
• Authors of publication: Martínez-Calvo, Miguel; Pedrido, Rosa; González-Noya, Ana M.; Cwiklinska, Magdalena; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4270
• a: 15.0427 ± 0.001 Å
• b: 19.2867 ± 0.0008 Å
• c: 15.3115 ± 0.0007 Å
• α: 90°
• β: 106.433 ± 0.001°
• γ: 90°
• Cell volume: 4260.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No