Information card for entry 7126068

Structure parameters

• Chemical name: anti-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
• SMILES: O1C2(C3CC4CC(C3)CC2C4)C2(O1)[C@H]1CC3CC(C[C@H]2C3)(C1)C(=O)OCc1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)C(F)(F)F
• 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: 6.4039 ± 0.0004 Å
• b: 49.826 ± 0.003 Å
• c: 9.4014 ± 0.0005 Å
• α: 90°
• β: 90.163 ± 0.002°
• γ: 90°
• Cell volume: 2999.8 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0998
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No