Information card for entry 7107762

Structure parameters

• Formula: C88 H72
• Calculated formula: C88 H72
• SMILES: c1c2c(c3ccccc3)c3c4ccc5cc(cc6ccc(c4c56)c3c(c2cc2c(c3c4ccc5cc(cc6ccc(c4c56)c3c(c12)c1ccccc1)C(C)(C)C)c1ccccc1)c1ccccc1)C(C)(C)C.c1(cccc(c1)C)C.c1(cccc(c1)C)C
• 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: 16.1189 ± 0.0008 Å
• b: 9.4946 ± 0.0005 Å
• c: 21.3361 ± 0.0012 Å
• α: 90°
• β: 100.876 ± 0.002°
• γ: 90°
• Cell volume: 3206.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No