Information card for entry 4504734

Structure parameters

• Common name: mono-protonated 4,4-bipyridine 4,4'-bipyridine carborane complex
• Formula: C43 H71 B33 N8
• Calculated formula: C43 H71 B33 N8
• SMILES: n1ccc(cc1)c1ccncc1.[CH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]859[BH]59%15[BH]%15%13%14[BH]2%12([BH]16%10%11)[BH]49%15[BH]3785.[BH]1234[BH]567[BH]891[BH]1%102[CH]2%11%12[BH]%1331[BH]145[BH]346[BH]2%131[BH]1%124[BH]783[BH]9%10%111.[CH]1234[BH]567[BH]89%10[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]627[BH]289[BH]71%12[BH]3%115[BH]4627.[nH+]1ccc(cc1)c1ccncc1.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1
• Title of publication: Hydrogen-Bonded 3-D Network Structures of Lanthanide Aquo Ions and 4,4‘-Bipyridine with Carbaborane Anions
• Authors of publication: Cunha-Silva, Luis; Westcott, Aleema; Whitford, Nina; Hardie, Michaele J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 726
• a: 16.4751 ± 0.0012 Å
• b: 19.6033 ± 0.0015 Å
• c: 37.759 ± 0.003 Å
• α: 90°
• β: 95.101 ± 0.004°
• γ: 90°
• Cell volume: 12146.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.2822
• Weighted residual factors for all reflections included in the refinement: 0.3723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No