Information card for entry 4508737

Structure parameters

• Formula: C62 H65 Cl8 N22 O5.5 Zn4
• Calculated formula: C62 H56 Cl8 N22 O5.5 Zn4
• Title of publication: Crystallographic and Theoretical Evidence of Acetonitrile−π Interactions with the Electron-Deficient 1,3,5-Triazine Ring
• Authors of publication: Mooibroek, Tiddo J.; Teat, Simon J.; Massera, Chiara; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1569
• a: 20.0353 ± 0.0011 Å
• b: 9.0755 ± 0.0005 Å
• c: 21.8692 ± 0.0012 Å
• α: 90°
• β: 96.769 ± 0.002°
• γ: 90°
• Cell volume: 3948.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.6894 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No