Information card for entry 4118267

Structure parameters

• Formula: C63 H45 Cl3 N4
• Calculated formula: C63 H45 Cl3 N4
• Title of publication: Solid-State Photopolymerization of a Shape-Persistent Macrocycle with Two 1,8-Diazaanthracene Units in a Single Crystal
• Authors of publication: Ming Li; A. Dieter Schlüter; Junji Sakamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11721 - 11725
• a: 8.8876 ± 0.001 Å
• b: 16.169 ± 0.002 Å
• c: 17.719 ± 0.002 Å
• α: 109.431 ± 0.005°
• β: 95.06 ± 0.004°
• γ: 94.026 ± 0.005°
• Cell volume: 2378.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1877
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No