Information card for entry 4134968

Structure parameters

• Chemical name: PTZ
• Formula: C33 H21 N3 S
• Calculated formula: C33 H21 N3 S
• SMILES: S1c2c(N=C3C1=CC1(n4c(nc(c5ccccc5)c4c4ccccc4)c4ccccc14)C=C3)cccc2
• Title of publication: Photochromic Radical Complexes That Show Heterolytic Bond Dissociation.
• Authors of publication: Usui, Ryosuke; Yamamoto, Katsuya; Okajima, Hajime; Mutoh, Katsuya; Sakamoto, Akira; Abe, Jiro; Kobayashi, Yoichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 22
• Pages of publication: 10132 - 10142
• a: 18.7383 ± 0.0003 Å
• b: 11.5764 ± 0.0003 Å
• c: 22.1767 ± 0.0005 Å
• α: 90°
• β: 93.211 ± 0.002°
• γ: 90°
• Cell volume: 4803.06 ± 0.18 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No