Information card for entry 7721005

Structure parameters

• Formula: C76 H100 B2 N12 O2
• Calculated formula: C76 H100 B2 N12 O2
• 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: 11.4137 ± 0.0006 Å
• b: 22.3005 ± 0.0013 Å
• c: 28.7746 ± 0.0017 Å
• α: 90°
• β: 95.381 ± 0.002°
• γ: 90°
• Cell volume: 7291.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No