Information card for entry 7706569

Structure parameters

• Formula: C17.5 H25 B10 N3 O0.5
• Calculated formula: C17.5 H25 B10 N3 O0.5
• SMILES: [CH]1234[C]567(c8ccc(cc8)c8n(c9ccccc9)nc(C)n8)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]281[BH]179[BH]634[BH]5%1121.CO
• Title of publication: Impact of deboronation on the electronic characteristics of closo-o-carborane: intriguing photophysical changes in triazole-appended carboranyl luminophores.
• Authors of publication: Kim, Mingi; Im, Sehee; Ryu, Chan Hee; Lee, Seok Ho; Hong, Ju Hyun; Lee, Kang Mun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 3207 - 3215
• a: 10.4481 ± 0.0004 Å
• b: 14.8507 ± 0.0006 Å
• c: 15.1867 ± 0.0006 Å
• α: 93.0616 ± 0.0014°
• β: 109.843 ± 0.0013°
• γ: 90.8587 ± 0.0013°
• Cell volume: 2211.94 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No