Information card for entry 1516438

Structure parameters

• Formula: C13 H13 N3 O3 S
• Calculated formula: C13 H12 N3 O3 S
• Title of publication: Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†
• Authors of publication: Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 27
• Pages of publication: 11725
• a: 29.3274 ± 0.0005 Å
• b: 6.97802 ± 0.00013 Å
• c: 16.074 ± 0.0003 Å
• α: 90°
• β: 121.103 ± 0.0007°
• γ: 90°
• Cell volume: 2816.61 ± 0.09 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No