Information card for entry 4022006

Structure parameters

• Formula: C54 H42 N2 O4
• Calculated formula: C54 H40 N2 O4
• SMILES: C(=O)(c1c2ccccc2c(C(=O)N(C(=O)c2cccc3ccccc23)Cc2c(cccc2)C)c2ccccc12)N(C(=O)c1cccc2ccccc12)Cc1c(cccc1)C
• Title of publication: Naphthalene- and Anthracene-Based Aromatic Foldamers with Iminodicarbonyl Linkers: Their Stabilities and Application to a Chiral Photochromic System Using Retro [4 + 4] Cycloaddition
• Authors of publication: Hyuma Masu; Ikuko Mizutani; Takako Kato; Isao Azumaya; Kentaro Yamaguchi; Keiki Kishikawa; Shigeo Kohmoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8037 - 8044
• a: 9.0414 ± 0.0007 Å
• b: 9.4957 ± 0.0007 Å
• c: 13.2099 ± 0.001 Å
• α: 103.916 ± 0.001°
• β: 97.833 ± 0.001°
• γ: 110.019 ± 0.001°
• Cell volume: 1004.17 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0776
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No