Information card for entry 7220859

Structure parameters

• Formula: C25 H32 Ga N S2
• Calculated formula: C25 H32 Ga N S2
• SMILES: [Ga]12(c3c(c4sccc14)scc3)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C[N]2(C)C
• Title of publication: High HOMO levels and narrow energy band gaps of dithienogalloles
• Authors of publication: Matsumoto, Takuya; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 68
• Pages of publication: 55406
• a: 8.0157 ± 0.0009 Å
• b: 25.291 ± 0.003 Å
• c: 11.9431 ± 0.0015 Å
• α: 90°
• β: 92.129 ± 0.007°
• γ: 90°
• Cell volume: 2419.5 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No