Information card for entry 7721004

Structure parameters

• Formula: C45.5 H63 Al B Cl4 N3 O4
• Calculated formula: C45.5 H63 Al B Cl4 N3 O4
• 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: 14.5696 ± 0.001 Å
• b: 21.641 ± 0.0014 Å
• c: 15.577 ± 0.0011 Å
• α: 90°
• β: 98.076 ± 0.002°
• γ: 90°
• Cell volume: 4862.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1781
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No