Information card for entry 4118269

Structure parameters

• Formula: C188 H68 Cl28 N12 O5
• Calculated formula: C104 Cl8 N6 O2
• 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: 22.3446 ± 0.0008 Å
• b: 29.3622 ± 0.0016 Å
• c: 16.6429 ± 0.0006 Å
• α: 90°
• β: 131.806 ± 0.002°
• γ: 90°
• Cell volume: 8139.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1531
• Residual factor for significantly intense reflections: 0.1203
• Weighted residual factors for significantly intense reflections: 0.391
• Weighted residual factors for all reflections included in the refinement: 0.4261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No