Information card for entry 1515519

Structure parameters

• Common name: anti-5,5'-(1,2-ethenediylidene)bis-5H- dibenzo(a,d)cycloheptene and m-xylene
• Chemical name: anti-5,5'-(1,2-ethenediylidene)bis-5H-dibenzo[a,d]cycloheptene and m-xylene
• Formula: C104 H70
• Calculated formula: C103.98 H60
• SMILES: c1ccc2c(c1)C(=C=C=C1c3ccccc3C=Cc3c1cccc3)c1ccccc1C=C2.Cc1ccc(cc1)C
• Title of publication: Vapochromic and semiconducting solids of a bifunctional hydrocarbon
• Authors of publication: Xia, Hai; Liu, Danqing; Song, Kesheng; Miao, Qian
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2402
• a: 22.054 ± 0.004 Å
• b: 22.054 ± 0.004 Å
• c: 13.223 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5569.7 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No