Information card for entry 7132032

Structure parameters

• Formula: C36 H26 Cl2 O6
• Calculated formula: C36 H26 Cl2 O6
• SMILES: Clc1c(O)c(C#Cc2cc3CCc4c(C#Cc5ccc(C(=O)OC)c(Cl)c5O)cc(CCc2cc3)cc4)ccc1C(=O)OC
• Title of publication: Circularly polarized chemiluminescence from planarly chiral bis(adamantylidene-1,2-dioxetane)s
• Authors of publication: Shi, Minglin; Xie, Mo; Wan, Shigang; Zou, Chao; Liu, Yuliang; Zhou, Xinyan; Yang, Peng; Chang, Xiaoyong; Lu, Wei
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.2696 ± 0.0004 Å
• b: 19.8223 ± 0.0011 Å
• c: 20.351 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2932.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No