Information card for entry 7721010

Structure parameters

• Formula: C57.05 H59 B2 F15 N2 O5.55
• Calculated formula: C57.05 H59 B2 F15 N2 O5.55
• Title of publication: Reactions of saturated NHC•boranes with electron deficient alkyne and alkene. Borirane formation, their reactivities, and coupling of tetracyanoethylene
• Authors of publication: Amrutha, P. R.; KUNDU, GARGI; GANESH, VEMURI LAKSHMI; Gonnade, Rajesh G.; Gopakumar, Gopinadhanpillai; Sen, Sakya Singha
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 13.2296 ± 0.0006 Å
• b: 21.9553 ± 0.001 Å
• c: 19.6771 ± 0.0009 Å
• α: 90°
• β: 103.71 ± 0.002°
• γ: 90°
• Cell volume: 5552.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No