Information card for entry 4119150

Structure parameters

• Formula: C52 H52 Cl2 N2 O4
• Calculated formula: C52 H50 Cl2.01 N2 O4
• Title of publication: Impact of Diradical Character on Two-Photon Absorption: Bis(acridine) Dimers Synthesized from an Allenic Precursor
• Authors of publication: Kenji Kamada; Shin-ichi Fuku-en; Shu Minamide; Koji Ohta; Ryohei Kishi; Masayoshi Nakano; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hiroyuki Higashikawa; Katsuya Inoue; Satoshi Kojima; Yohsuke Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 232 - 241
• a: 8.167 ± 0.0004 Å
• b: 9.822 ± 0.0005 Å
• c: 28.7845 ± 0.0015 Å
• α: 84.5478 ± 0.0015°
• β: 81.1159 ± 0.0016°
• γ: 70.5933 ± 0.0015°
• Cell volume: 2149.3 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No