Information card for entry 1557333

Structure parameters

• Common name: rctt-2[Ox1]
• Formula: C106 H124 Cl6 O20
• Calculated formula: C102.327 H119.327 Cl6.981 O20.243
• Title of publication: Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes.
• Authors of publication: Payne, Daniel T.; Webre, Whitney A.; Gobeze, Habtom B.; Seetharaman, Sairaman; Matsushita, Yoshitaka; Karr, Paul A.; Chahal, Mandeep K.; Labuta, Jan; Jevasuwan, Wipakorn; Fukata, Naoki; Fossey, John S.; Ariga, Katsuhiko; D'Souza, Francis; Hill, Jonathan P.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2614 - 2620
• a: 19.6983 ± 0.0014 Å
• b: 20.2034 ± 0.0014 Å
• c: 26.3162 ± 0.0018 Å
• α: 90°
• β: 97.77 ± 0.002°
• γ: 90°
• Cell volume: 10377 ± 1.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.3589
• Weighted residual factors for all reflections included in the refinement: 0.3975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.517
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No