Information card for entry 7109981

Structure parameters

• Formula: C32 H20 Al B2 F36 N4 O4
• Calculated formula: C32 H20 Al B2 F36 N4 O4
• SMILES: N1(B2N(c3c(N(B2N(C)c2c1cccc2)C)cccc3)C)C.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Title of publication: A polycyclic borazine radical cation: [1,2-B2{1,2-(MeN)2C6H4}2]^.+^
• Authors of publication: Xiaochen Xie; Christopher J. Adams; Muhsen A. M. Al-Ibadi; John E. McGrady; Nicholas C. Norman; Christopher A. Russell
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10364
• a: 15.4396 ± 0.0011 Å
• b: 14.1144 ± 0.0009 Å
• c: 20.102 ± 0.0012 Å
• α: 90°
• β: 94.047 ± 0.004°
• γ: 90°
• Cell volume: 4369.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No