Information card for entry 4108542

Structure parameters

• Formula: C27 H9 N3
• Calculated formula: C27 H9 N3
• SMILES: c1c2c(C#Cc3cc(C#N)ccc3C#Cc3c(ccc(c3)C#N)C#C2)ccc1C#N
• Title of publication: Donors and Acceptors Based on Triangular Dehydrobenzo[12]annulenes: Formation of a Triple-Layered Rosette Structure by a Charge-Transfer Complex
• Authors of publication: Kazukuni Tahara; Takumi Fujita; Motohiro Sonoda; Motoo Shiro; Yoshito Tobe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14339 - 14345
• a: 8.9104 ± 0.0009 Å
• b: 22.243 ± 0.002 Å
• c: 9.5035 ± 0.0008 Å
• α: 90°
• β: 90.486 ± 0.003°
• γ: 90°
• Cell volume: 1883.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1761
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No