Information card for entry 7001659

Structure parameters

• Formula: C36 H20 B2 N12
• Calculated formula: C36 H20 B2 N12
• SMILES: B1(Nc2c(cccc2)N1)B1Nc2c(cccc2)N1.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: 1,1- and 1,2-isomers of the diborane(4) compound B2{1,2-(NH)2C6H4}2 and a TCNQ Co-crystal of the 1,1-isomer
• Authors of publication: Alibadi, M. A. M.; Batsanov, A. S.; Bramham, G.; Charmant, J. P. H.; Haddow, M. F.; MacKay, L.; Mansell, S. M.; McGrady, J. E.; Norman, N. C.; Roffey, A.; Russell, C. A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5348 - 5354
• a: 7.8802 ± 0.0009 Å
• b: 8.4736 ± 0.001 Å
• c: 12.0672 ± 0.0014 Å
• α: 104.51 ± 0.02°
• β: 93.41 ± 0.02°
• γ: 91.51 ± 0.02°
• Cell volume: 777.98 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0624
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No