Information card for entry 4025548

Structure parameters

• Formula: C112 H136 F12 N6 O20 P2
• Calculated formula: C112 H136 F12 N6 O20 P2
• SMILES: c12c(C3(c4c5C1(c1c3cc3OCCOCCOCCOCCOc6c(OCCOCCOCCOCCOc3c1)cc1C3(c7c(cccc7)C(c1c6)(c1c3cc3OCCOCCOCCOCCOc(c(OCCOCCOCCOCCOc3c1)c4)c5)C)C)C)C)cccc2.[P](F)(F)(F)(F)(F)[F-].[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.N#CC
• 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: 11.658 ± 0.0011 Å
• b: 14.2365 ± 0.0014 Å
• c: 18.3424 ± 0.0019 Å
• α: 75.379 ± 0.007°
• β: 77.397 ± 0.007°
• γ: 68.116 ± 0.006°
• Cell volume: 2707.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No