Information card for entry 7712615

Structure parameters

• Formula: C20 H12 N2
• Calculated formula: C20 H12 N2
• SMILES: N#Cc1cc(c2c(c3cc(C#N)ccc3)cccc2)ccc1
• Title of publication: Conductance of <i>o</i>-carborane-based wires with different substitution patterns.
• Authors of publication: Xu, Shi-Nuo; Zheng, Yan; Ye, Jing-Yao; Chen, Zhong-Yang; Yan, Jian-Feng; Geng, Yan-Hou; Hong, Wenjing; Yuan, Yao-Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 9.183 ± 0.006 Å
• b: 9.523 ± 0.008 Å
• c: 10.047 ± 0.009 Å
• α: 99.63 ± 0.04°
• β: 116.1 ± 0.03°
• γ: 98.13 ± 0.04°
• Cell volume: 754.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No