Information card for entry 2012848

Structure parameters

• Chemical name: 2,5-bis[(N-B)-(2-aminoethoxy)phenylboryl]thiophene
• Formula: C20 H24 B2 N2 O2 S
• Calculated formula: C20 H24 B2 N2 O2 S
• SMILES: C1C[NH2][B@](O1)(c1sc([B@]2(c3ccccc3)[NH2]CCO2)cc1)c1ccccc1.C1C[NH2][B@@](O1)(c1sc([B@@]2(c3ccccc3)[NH2]CCO2)cc1)c1ccccc1
• Title of publication: Coordinative N→B bond formation and hydrogen-bonded molecular ladders in 2,5-bis[(<i>N</i>\ρightarrow <i>B</i>)-(2-aminoethoxy)phenylboryl]thiophene
• Authors of publication: Cox, Philip J.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o515 - o517
• a: 11.484 ± 0.003 Å
• b: 18.385 ± 0.006 Å
• c: 9.509 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2007.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes