Information card for entry 7244773

Structure parameters

• Formula: C68 H56 F6 N2 O12
• Calculated formula: C68 H56 F6 N2 O12
• SMILES: FC(F)(F)c1ccc(N2C(=O)c3ccc(cc3C2=O)c2ccc(OC)c(c2)COC(=O)C23C[C@@H]4CC(C3)C[C@H](C2)C24OOC32[C@@H]2CC4C[C@H]3CC(C2)(C4)C(=O)OCc2c(OC)ccc(c2)c2ccc3C(=O)N(C(=O)c3c2)c2ccc(cc2)C(F)(F)F)cc1
• Title of publication: Crystalline-state chemiluminescence reactions of two-fluorophore-linked adamantylideneadamantane 1,2-dioxetane isomers accompanied by solid-to-solid phase transitions
• Authors of publication: Matsuhashi, Chihiro; Oyama, Hironaga; Uekusa, Hidehiro; Sato-Tomita, Ayana; Ichiyanagi, Kouhei; Maki, Shojiro A.; Hirano, Takashi
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 28.409 ± 0.015 Å
• b: 17.899 ± 0.006 Å
• c: 12.633 ± 0.005 Å
• α: 90°
• β: 101.158 ± 0.018°
• γ: 90°
• Cell volume: 6302 ± 5 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No