Information card for entry 1573562

Structure parameters

• Formula: C27 H36 B N3 O
• Calculated formula: C27 H36 B N3 O
• SMILES: N1(c2c(C(C)C)cccc2C(C)C)C=CN(B1N=C=O)c1c(cccc1C(C)C)C(C)C
• Title of publication: Metathesis chemistry of inorganic cumulenes driven by B-O bond formation.
• Authors of publication: Tang, Jianqin; Hu, Chenyang; Crumpton, Agamemnon E.; Griffin, Liam P.; Goicoechea, Jose M.; Aldridge, Simon
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 2231 - 2237
• a: 12.67284 ± 0.00007 Å
• b: 9.17962 ± 0.00005 Å
• c: 22.43254 ± 0.00013 Å
• α: 90°
• β: 96.7556 ± 0.0005°
• γ: 90°
• Cell volume: 2591.5 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0417
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No