Information card for entry 4103261

Structure parameters

• Common name: Ph4-NDPL
• Formula: C60 H34
• Calculated formula: C60 H34
• SMILES: c12c3ccc4c5c3c(c2c(c2c(c1c1ccccc1)c(c1c(c3ccc6cccc7ccc1c3c67)c2c1ccccc1)c1ccccc1)c1ccccc1)ccc5ccc4
• Title of publication: Alternating Covalent Bonding Interactions in a One-Dimensional Chain of a Phenalenyl-Based Singlet Biradical Molecule Having Kekulé Structures
• Authors of publication: Akihiro Shimizu; Takashi Kubo; Mikio Uruichi; Kyuya Yakushi; Masayoshi Nakano; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Yasukazu Hirao; Kouzou Matsumoto; Hiroyuki Kurata; Yasushi Morita; Kazuhiro Nakasuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14421 - 14428
• a: 12.4649 ± 0.0005 Å
• b: 12.4649 ± 0.0005 Å
• c: 47.8243 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7430.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No