Information card for entry 7121829

Structure parameters

• Formula: C34 H40 N2 O14 S12 Zn
• Calculated formula: C34 H40 N2 O14 S12 Zn
• Title of publication: C-C to C[double bond, length as m-dash]C conversion within a supramolecular framework of tetrathiafulvalene: a confinement effect and an oxygen related dehydrogenation.
• Authors of publication: Zhang, Ping; Huo, Peng; Zhang, Xuan; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 53
• Pages of publication: 7334 - 7337
• a: 14.0234 ± 0.0005 Å
• b: 10.7448 ± 0.0004 Å
• c: 15.7641 ± 0.0007 Å
• α: 90°
• β: 94.765 ± 0.004°
• γ: 90°
• Cell volume: 2367.1 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No