Information card for entry 4510473

Structure parameters

• Formula: C54 H52 N8 Ni O8 S4
• Calculated formula: C54 H47 N8 Ni O8 S4
• SMILES: C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C1OCCOc2ccccc2OCCOCCOCCOc2ccccc2OCCOC1.[n+]1(ccc(c2ccncc2)cc1)CC[n+]1ccc(c2ccncc2)cc1
• 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: 12.2467 ± 0.0014 Å
• b: 12.6654 ± 0.0014 Å
• c: 20.006 ± 0.002 Å
• α: 100.451 ± 0.002°
• β: 98.868 ± 0.002°
• γ: 114.245 ± 0.002°
• Cell volume: 2690.5 ± 0.5 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.1995
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No