Information card for entry 7711306

Structure parameters

• Formula: C41 H38 B F10 N3 O
• Calculated formula: C41 H38 B F10 N3 O
• SMILES: [B]1(ON(c2[n]1cc(cc2)N(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(C)(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Boron complexes of π-extended nitroxide ligands exhibiting three-state redox processes and near-infrared-II (NIR-II) absorption properties.
• Authors of publication: Nakamura, Marika; Hyakutake, Risa; Morisako, Shogo; Sasamori, Takahiro; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Nakashima, Kouichi; Fukumoto, Hiroki; Agou, Tomohiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 36
• Pages of publication: 13675 - 13680
• a: 9.8688 ± 0.0005 Å
• b: 10.8972 ± 0.0006 Å
• c: 18.0044 ± 0.0009 Å
• α: 95.144 ± 0.002°
• β: 100.083 ± 0.002°
• γ: 96.151 ± 0.002°
• Cell volume: 1883.69 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No