Information card for entry 7121046

Structure parameters

• Formula: C26 H64 B22 N4
• Calculated formula: C26 H64 B22 N4
• SMILES: [B]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[C]146(c4ccc([C]689%12[BH]%13%14%15[BH]%16%17%18[B]%19%20%21([BH]%22%23%16[BH]%16%24%19[BH]%19%25%20[BH]%13%17%21[BH]%12%15%25[BH]9%24%19[BH]8%23%16[BH]6%14%18%22)C#N)cc4)[BH]%1027[BH]%11351)C#N.C([N+](CC)(CC)CC)C.C(C)[N+](CC)(CC)CC
• 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: 8.5061 ± 0.0006 Å
• b: 10.3155 ± 0.0009 Å
• c: 12.1216 ± 0.0011 Å
• α: 91.607 ± 0.007°
• β: 96.421 ± 0.007°
• γ: 92.598 ± 0.006°
• Cell volume: 1055.26 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1885
• 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