Information card for entry 4023093

Structure parameters

• Formula: C136 H94
• Calculated formula: C136 H94
• SMILES: C12c3ccc4cc3C3c5cc(ccc15)C#Cc1cccc(C#CC#Cc5cccc(C#Cc6ccc7C8c9ccc(C#Cc%10cccc(C#CC#Cc%11cccc(C#C4)c%11)c%10)cc9C(c4cc(ccc84)C#Cc4cccc(C#CC#Cc8cccc(C#Cc9cc3c2cc9)c8)c4)c7c6)c5)c1.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C
• Title of publication: Synthesis and Structure of A Triptycene-Based Nanosized Molecular Cage
• Authors of publication: Chun Zhang; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9339 - 9341
• a: 18.417 ± 0.003 Å
• b: 20.223 ± 0.003 Å
• c: 21.134 ± 0.003 Å
• α: 101.472 ± 0.004°
• β: 109.674 ± 0.002°
• γ: 114.633 ± 0.001°
• Cell volume: 6185.7 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2579
• Residual factor for significantly intense reflections: 0.1505
• Weighted residual factors for significantly intense reflections: 0.3849
• Weighted residual factors for all reflections included in the refinement: 0.4404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No