Information card for entry 1557428

Structure parameters

• Formula: C33 H27 N2 O2 P
• Calculated formula: C33 H27 N2 O2 P
• SMILES: C1(=C(c2c(cccc2)P1(=O)OCC)c1ccncc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Type I photosensitizers based on phosphindole oxide for photodynamic therapy: apoptosis and autophagy induced by endoplasmic reticulum stress
• Authors of publication: Zhuang, Zeyan; Dai, Jun; Yu, Maoxing; Li, Jianqing; Shen, Pingchuan; Hu, Rong; Lou, Xiaoding; Zhao, Zujin; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 3405 - 3417
• a: 10.6898 ± 0.0007 Å
• b: 11.775 ± 0.0008 Å
• c: 11.9913 ± 0.0007 Å
• α: 71.708 ± 0.002°
• β: 65.4407 ± 0.0019°
• γ: 89.239 ± 0.002°
• Cell volume: 1291.4 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No