Information card for entry 4510476

Structure parameters

• Formula: C52 H52 N4 O8 S10 Zn
• Calculated formula: C52 H50 N4 O8 S10 Zn
• SMILES: C12=C(SC(=S)S1)S[Zn]1(S2)SC2=C(S1)SC(=S)S2.c1cc(ccn1)c1cc[n+](cc1)CC[n+]1ccc(c2ccncc2)cc1.c1cccc2OCCOCCOCCOc3ccccc3OCCOCCOCCOc12
• Title of publication: Diverse Supramolecular Architectures Having Well-Defined Void Spaces Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate Coordination Complex Anions
• Authors of publication: Madhu, Vedichi; Das, Samar K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2343
• a: 12.2553 ± 0.0007 Å
• b: 13.983 ± 0.0008 Å
• c: 19.4427 ± 0.0011 Å
• α: 96.987 ± 0.001°
• β: 91.863 ± 0.001°
• γ: 114.797 ± 0.001°
• Cell volume: 2989.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1469
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No