Information card for entry 7124713

Structure parameters

• Chemical name: tris-(4-methylthiazolyl)cyclotriguaiacylene hydrate
• Formula: C36 H41 N3 O10 S3
• Calculated formula: C36 H33 N3 O10 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: 14.5223 ± 0.0019 Å
• b: 14.5223 ± 0.0019 Å
• c: 10.2703 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1875.8 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1323
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No