Information card for entry 7706867

Structure parameters

• Formula: C87 H136 B4 F20 N4 P8 W2
• Calculated formula: C87 H136 B4 F20 N4 P8 W2
• Title of publication: Borane-catalysed dinitrogen borylation by 1,3-B-H bond addition.
• Authors of publication: Coffinet, Anaïs; Zhang, Dan; Vendier, Laure; Bontemps, Sébastien; Simonneau, Antoine
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 16
• Pages of publication: 5582 - 5589
• a: 21.1576 ± 0.00004 Å
• b: 19.9534 ± 0.00004 Å
• c: 23.9066 ± 0.00004 Å
• α: 90°
• β: 106.795 ± 0.003°
• γ: 90°
• Cell volume: 9662.05 ± 0.16 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No