Information card for entry 7124716

Structure parameters

• Chemical name: tris-(4-methylthiazolyl)cyclotriguaiacylene nitromethane clathrate
• Formula: C39 H42 N6 O12 S3
• Calculated formula: C39 H42 N6 O12 S3
• Title of publication: M12L8 metallo-supramolecular cube with cyclotriguaiacylene-type ligand: spontaneous resolution of cube and its constituent host ligand.
• Authors of publication: Fowler, Jonathan M.; Thorp-Greenwood, Flora L; Warriner, Stuart L.; Willans, Charlotte E.; Hardie, Michaele J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 56
• Pages of publication: 8699 - 8702
• a: 28.138 ± 0.003 Å
• b: 28.138 ± 0.003 Å
• c: 4.4445 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3047.5 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No