Information card for entry 7126069

Structure parameters

• Common name: Syn-5-[2-(4-trifluoromethylphenyl)isoindoline-1,3-dionyl]methyl dispiro[tricyclo [3.3.1.13,7]decane-2,3'-[1,2]dioxetane-4',2''-tricyclo[3.3.1.13,7]decan]-5-carboxylate
• Chemical name: Syn-5-[2-(4-trifluoromethylphenyl)isoindoline-1,3-dionyl]methyl dispiro[tricyclo [3.3.1.13,7]decane-2,3'-[1,2]dioxetane-4',2''-tricyclo[3.3.1.13,7]decan]-5-carboxylate
• Formula: C37 H36 F3 N O6
• Calculated formula: C37 H36 F3 N O6
• Title of publication: Isomeric difference in the crystalline-state chemiluminescence property of an adamantylideneadamantane 1,2-dioxetane with a phthalimide chromophore.
• Authors of publication: Matsuhashi, Chihiro; Ueno, Takuya; Uekusa, Hidehiro; Sato-Tomita, Ayana; Ichiyanagi, Kouhei; Maki, Shojiro; Hirano, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 23
• Pages of publication: 3369 - 3372
• a: 6.847 ± 0.002 Å
• b: 9.989 ± 0.003 Å
• c: 23.661 ± 0.008 Å
• α: 81.861 ± 0.013°
• β: 81.721 ± 0.011°
• γ: 71.02 ± 0.02°
• Cell volume: 1506.6 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.4605
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.3699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.719
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No