Information card for entry 7107763

Structure parameters

• Formula: C78 H52
• Calculated formula: C78 H52
• Title of publication: Aromaticity and pi-bond covalency: Strong intermolecular covalent bonding interaction of a Kekule hydrocarbon with very large singlet biradical character
• Authors of publication: Akihiro Shimizu; Yasukazu Hirao; Kozo Matsumoto; Hiroyuki Kurata; Takashi Kubo; Mikio Uruichi; Kyuya Yakushi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5629
• a: 10.152 ± 0.002 Å
• b: 11.5617 ± 0.0018 Å
• c: 11.94 ± 0.002 Å
• α: 90.925 ± 0.005°
• β: 96.852 ± 0.007°
• γ: 108.851 ± 0.006°
• Cell volume: 1314.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No