Information card for entry 1559124

Structure parameters

• Chemical name: 2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole]
• Formula: C40 H36 B2 N4 O5
• Calculated formula: C40 H36 B2 N4 O5
• SMILES: O(B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2)B1N(c2ccc(OC)cc2)c2c(N1c1ccc(OC)cc1)cccc2
• Title of publication: 2,2'-Oxybis[1,3-bis(4-methoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>d</i>][1,3,2]diazaborole]
• Authors of publication: Mallard, Hannah H.; Kennedy, Nicholas D.; Rudman, Nathan A.; Greenwood, Alexa M.; Nicoleau, Jonathan; Angle, Corey E.; Torquato, Nicole A.; Gau, Micheal R.; Carroll, Patrick J.; Anstey, Mitchell R.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 9
• Pages of publication: x201248
• a: 16.7584 ± 0.0015 Å
• b: 13.6696 ± 0.0014 Å
• c: 16.0291 ± 0.0017 Å
• α: 90°
• β: 111.125 ± 0.005°
• γ: 90°
• Cell volume: 3425.2 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0599
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes