Information card for entry 7103128

Structure parameters

• Formula: C68.6 H61.2 N4 O8
• Calculated formula: C68.6 H61.2 N4 O8
• Title of publication: A rigid sublimable naphthalenediimide cyclophane as model compound for UHV STM experiments.
• Authors of publication: Gabutti, Sandro; Knutzen, Marco; Neuburger, Markus; Schull, Guillaume; Berndt, Richard; Mayor, Marcel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2370 - 2372
• a: 17.7349 ± 0.0002 Å
• b: 16.9022 ± 0.0002 Å
• c: 19.1495 ± 0.0002 Å
• α: 90°
• β: 92.6081 ± 0.0006°
• γ: 90°
• Cell volume: 5734.29 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No