Information card for entry 1556133

Structure parameters

• Formula: C42 H46 N2 O2
• Calculated formula: C42 H46 N2 O2
• SMILES: C1(=O)c2cc3c4ccccc4n(c3cc2C(=O)c2cc3c(cc12)n(c1c3cccc1)CCCCCCCC)CCCCCCCC
• Title of publication: Synthesis and characterization of isomerically pure anti- and syn-anthradiindole derivatives.
• Authors of publication: Balandier, Jean-Yves; Henry, Nicolas; Arlin, Jean-Baptiste; Sanguinet, Lionel; Lemaur, Vincent; Niebel, Claude; Chattopadhyay, Basab; Kennedy, Alan Robert; Leriche, Philippe; Blanchard, Philippe; Cornil, Jérôme; Geerts, Yves Henri
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 302 - 305
• a: 8.2943 ± 0.001 Å
• b: 8.331 ± 0.009 Å
• c: 13.551 ± 0.014 Å
• α: 101.869 ± 0.01°
• β: 94.696 ± 0.005°
• γ: 114.24 ± 0.02°
• Cell volume: 820.9 ± 1.2 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: 0.0899
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No