Information card for entry 4074997

Structure parameters

• Formula: C32 H32 B N3 O4
• Calculated formula: C32 H32 B N3 O4
• SMILES: O1[B]([N](=C(C(=C1C)N=Nc1ccc(OC)cc1)C)c1c(OC)cc(OC)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Novel 5-(4-Substituted-phenyldiazenyl)-1,3,2λ4-oxazaborines and Their Rearrangement to 1,2,4,3λ4-Triazaborines
• Authors of publication: Pešková, Markéta; Šimůnek, Petr; Bertolasi, Valerio; Macháček, Vladimír; Lyčka, Antonín
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 2025
• a: 12.9055 ± 0.0003 Å
• b: 11.8869 ± 0.0003 Å
• c: 19.0398 ± 0.0004 Å
• α: 90°
• β: 97.205 ± 0.002°
• γ: 90°
• Cell volume: 2897.76 ± 0.12 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0947
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No