Information card for entry 2005210

Structure parameters

• Chemical name: (Z)-1,2-bis(benzo-1',3',2'-dioxaborolan-2'-yl)-1-(4'-cyanophenyl)ethene
• Formula: C21 H13 B2 N O4
• Calculated formula: C21 H13 B2 N O4
• SMILES: C(=C\B1Oc2c(O1)cccc2)(\B1Oc2c(O1)cccc2)c1ccc(cc1)C#N
• Title of publication: The Products of Catalysed Diboration of Bis(<i>p</i>-tolyl)ethyne and of 4-Cyanophenylethyne by Bis(catecholato-<i>O</i>,<i>O</i>')diboron
• Authors of publication: Clegg, W.; Scott, A. J.; Lesley, G.; Marder, T. B.; Norman, N. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1991 - 1995
• a: 16.253 ± 0.001 Å
• b: 13.023 ± 0.001 Å
• c: 8.5856 ± 0.0008 Å
• α: 90°
• β: 104.92 ± 0.002°
• γ: 90°
• Cell volume: 1756 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0882
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No