Information card for entry 7712616

Structure parameters

• Formula: C16 H18 B10 N2
• Calculated formula: C16 H18 B10 N2
• SMILES: N#Cc1c([C]2345[C]678(c9c(C#N)cccc9)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]567[BH]78%10[BH]892[BH]2%113[BH]%1245[BH]6782)cccc1
• 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: 8.1494 ± 0.0006 Å
• b: 10.096 ± 0.0008 Å
• c: 12.6685 ± 0.0009 Å
• α: 104.041 ± 0.002°
• β: 91.846 ± 0.002°
• γ: 108.764 ± 0.003°
• Cell volume: 950.51 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No