Information card for entry 4075000

Structure parameters

• Formula: C24 H24 B N3 O2
• Calculated formula: C24 H24 B N3 O2
• SMILES: O=C(C1=NN([B]([NH]=C1C)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1)C
• 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: 10.2803 ± 0.0004 Å
• b: 12.4823 ± 0.0005 Å
• c: 17.2317 ± 0.0008 Å
• α: 90°
• β: 96.39 ± 0.002°
• γ: 90°
• Cell volume: 2197.47 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No