Information card for entry 4021677

Structure parameters

• Formula: C39 H40 N2 O5
• Calculated formula: C39 H40 N2 O5
• SMILES: [O-]C(=O)C#CC(=O)[O-].OC.[NH+](C)(C)Cc1c2ccccc2cc2ccccc12.[NH+](C)(C)Cc1c2ccccc2cc2ccccc12
• Title of publication: Unsymmetrical Photodimerization of a 9-Aminomethylanthracene in the Crystalline Salt
• Authors of publication: Masahiro Horiguchi; Yoshikatsu Ito
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3608 - 3611
• a: 10.9945 ± 0.0008 Å
• b: 15.532 ± 0.001 Å
• c: 19.61 ± 0.001 Å
• α: 90°
• β: 103.689 ± 0.0009°
• γ: 90°
• Cell volume: 3253.5 ± 0.4 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.769
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No