Information card for entry 7001656

Structure parameters

• Common name: 1,1-Bis(o-phenyldiamino-N,N')diboron
• Formula: C12 H12 B2 N4
• Calculated formula: C12 H12 B2 N4
• SMILES: B1(Nc2c(cccc2)N1)B1Nc2c(cccc2)N1
• 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: 5.7877 ± 0.0012 Å
• b: 7.4285 ± 0.0015 Å
• c: 13.219 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 568.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.479
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No