Information card for entry 1507223

Structure parameters

• Formula: C20 H24 F12 N2 O2 P2
• Calculated formula: C20 H24 F12 N2 O2 P2
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O(c1c(OC)cccc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption
• Authors of publication: Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2003
• Journal volume: 107
• Journal issue: 35
• Pages of publication: 9261
• a: 7.3945 ± 0.0001 Å
• b: 11.5399 ± 0.0002 Å
• c: 30.4358 ± 0.0004 Å
• α: 90°
• β: 94.7525 ± 0.0006°
• γ: 90°
• Cell volume: 2588.21 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No