Information card for entry 4025549

Structure parameters

• Formula: C84 H104 Ba2 Cl4 N4 O36
• Calculated formula: C84 H104 Ba2 Cl4 N4 O36
• SMILES: c12c3cc4c(c1)C1(c5cc6c([O]([Ba]789%10%11%12%13%14%15[N]#CC)CC[O]7CC[O]8CC[O]9CC[O]%10c7c(cc8c(c7)C7(C)c9cc(c([O]([Ba]%10%16%17%18%19%20%21%22%23[N]#CC)CC[O]%10CC[O]%16CC[O]%17CC[O]2%18)cc9C8(C)c2ccccc72)[O]%19CC[O]%20CC[O]%21CC[O]%22CC[O]3%23)[O]%11CC[O]%12CC[O]%13CC[O]%14CC[O]6%15)cc5C4(C)c2ccccc12)C.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Complexation of Triptycene-Based Macrotricyclic Host toward (9-Anthracylmethyl)benzylammonium Salt: A Ba2+ Selective Fluorescence Probe
• Authors of publication: Jian-Min Zhao; Qian-Shou Zong; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5092 - 5098
• a: 21.7455 ± 0.0008 Å
• b: 19.1533 ± 0.0008 Å
• c: 25.0365 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10427.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No