Information card for entry 7203389

Structure parameters

• Common name: 2*(methylpyrogall(4)arene)1*(1,3-bis(3-pyridylmethyl)-2- thiourea)1*(SO4 2-)1*H2O clathrate
• Chemical name: 2*(methylpyrogall[4]arene)1*(1,3-bis(3-pyridylmethyl)-2-thiourea)1*(SO4 2-)1*H2O clathrate
• Formula: C77 H82 N4 O29 S2
• Calculated formula: C77 H82 N4 O29 S2
• Title of publication: Resorcinarene configuration and inclusion behaviour: Isolation of a guest free form of pyrogall[4]arene
• Authors of publication: Brown, Philip O.; Enright, Gary D.; Ripmeester, John A.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 381
• a: 9.5012 ± 0.0006 Å
• b: 18.1017 ± 0.0012 Å
• c: 21.8277 ± 0.0014 Å
• α: 70.056 ± 0.001°
• β: 82.32 ± 0.001°
• γ: 83.134 ± 0.001°
• Cell volume: 3486.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No