Information card for entry 7229720

Structure parameters

• Formula: C47 H34 Br4 Cl Ga N3 S
• Calculated formula: C47 H34 Br4 Cl Ga N3 S
• SMILES: Br[Ga](Br)(Br)[Br-].Clc1ccccc1.S1c2cc(N3c4ccccc4C=Cc4ccccc34)ccc2N(c2ccc(N3c4ccccc4C=Cc4ccccc34)cc12)C
• Title of publication: Stereoelectronic control of oxidation potentials of 3,7-bis(diarylamino)phenothiazines
• Authors of publication: Karimata, Ayumu; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 88
• Pages of publication: 56144
• a: 18.327 ± 0.01 Å
• b: 10.704 ± 0.006 Å
• c: 23.653 ± 0.013 Å
• α: 90°
• β: 92.738 ± 0.005°
• γ: 90°
• Cell volume: 4635 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 2.71
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No