Information card for entry 4025547

Structure parameters

• Formula: C126 H142 Cl4 F12 N4 O20 P2
• Calculated formula: C126 H142 Cl4 F12 N4 O20 P2
• 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: 12.904 ± 0.003 Å
• b: 15.674 ± 0.003 Å
• c: 17.2 ± 0.003 Å
• α: 71.34 ± 0.03°
• β: 68.18 ± 0.03°
• γ: 82.06 ± 0.03°
• Cell volume: 3059.1 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.336
• Weighted residual factors for all reflections included in the refinement: 0.3632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No