Information card for entry 4510472

Structure parameters

• Formula: C54 H52 Cu N8 O8 S4
• Calculated formula: C54 H52 Cu N8 O8 S4
• SMILES: C(#N)C1S[Cu]2(SC=1C#N)SC(C#N)=C(S2)C#N.c1nccc(c1)c1cc[n+](cc1)CC[n+]1ccc(c2ccncc2)cc1.O1CCOCCOCCOc2c(OCCOCCOCCOc3c1cccc3)cccc2
• 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: 14.63 ± 0.003 Å
• b: 20.316 ± 0.004 Å
• c: 19.24 ± 0.004 Å
• α: 90°
• β: 110.17 ± 0.03°
• γ: 90°
• Cell volume: 5368 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No