Information card for entry 7115573

Structure parameters

• Formula: C59 H54 Cl0 Fe0 N2 O3
• Calculated formula: C59 H54 N2 O3
• Title of publication: Methoxy functionalisation: exerting synthetic control of the supramolecular and electronic structure of nitrogen-doped nanographenes
• Authors of publication: Lankani P. Wijesinghe; Buddhie S. Lankage; Gearoid M. O Maille; Sarath D. Perera; Deanne Nolan; Longsheng Wang; Sylvia M. Draper
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10637
• a: 17.8254 ± 0.0006 Å
• b: 10.8398 ± 0.0004 Å
• c: 29.3462 ± 0.0009 Å
• α: 90°
• β: 124.42 ± 0.002°
• γ: 90°
• Cell volume: 4677.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0802
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No