Information card for entry 4119493

Structure parameters

• Formula: C82 H76 Cl3 N3
• Calculated formula: C82 H76 Cl3 N3
• Title of publication: π-Conjugated Heterotriangulene Macrocycles by Solution and Surface-supported Synthesis toward Honeycomb Networks
• Authors of publication: Florian Schlütter; Frédéric Rossel; Milan Kivala; Volker Enkelmann; Jean-Paul Gisselbrecht; Pascal Ruffieux; Roman Fasel; Klaus Müllen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4550 - 4557
• a: 49.2578 ± 0.0009 Å
• b: 15.0524 ± 0.0006 Å
• c: 19.1141 ± 0.0007 Å
• α: 90°
• β: 101.689 ± 0.002°
• γ: 90°
• Cell volume: 13878.2 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.1409
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.2382
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No