Information card for entry 7121045

Structure parameters

• Formula: C11 H31 B11 N2 O2
• Calculated formula: C11 H31 B11 N2 O2
• SMILES: [N+](CC)(CC)(CC)CC.O=C(O)[C]1234[BH]567[BH]89%10[B]%11%12%13(C#N)[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14
• Title of publication: Crystal structure of a carborane endo/exo-dianion and its use in the synthesis of ditopic ligands for supramolecular frameworks.
• Authors of publication: Zhang, Kang; Shen, Yunjun; Liu, Jiyong; Spingler, Bernhard; Duttwyler, Simon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 1698 - 1701
• a: 7.444 ± 0.004 Å
• b: 7.573 ± 0.005 Å
• c: 9.562 ± 0.005 Å
• α: 91.55 ± 0.05°
• β: 106.37 ± 0.05°
• γ: 91.65 ± 0.05°
• Cell volume: 516.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.2856
• Weighted residual factors for all reflections included in the refinement: 0.3464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No