Information card for entry 7151421

Structure parameters

• Formula: C15 H14 S
• Calculated formula: C15 H14 S
• SMILES: s1c2c3ccc(ccc3cc2cc1)C(C)C
• Title of publication: Synthesis, stability and bonding situation of tris-, bis- and mono[9-(azuleno[1,2-b]thienyl)]methyl cationsElectronic supplementary information (ESI) available: CV waves of compounds 7a, 8a and 9a, redox details of compounds 7a,b, 8a,b, and 9a,b along with those of 4a, 5a and 6a, ORTEP drawings and details of the X-ray analyses of compounds 2b and 9b and NMR details of the compounds reported. See http://www.rsc.org/suppdata/ob/b3/b302688d/
• Authors of publication: Ito, Shunji; Kubo, Takahiro; Kondo, Mao; Kabuto, Chizuko; Morita, Noboru; Asao, Toyonobu; Fujimori, Kunihide; Watanabe, Masataka; Harada, Nobuyuki; Yasunami, Masafumi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 2572
• a: 9.228 ± 0.004 Å
• b: 6.064 ± 0.002 Å
• c: 22.113 ± 0.009 Å
• α: 90°
• β: 106.348 ± 0.005°
• γ: 90°
• Cell volume: 1187.4 ± 0.8 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No