Information card for entry 4120745

Structure parameters

• Chemical name: bis(tetraphenylphosphonium) nitroundecahydroxy-closo-dodecaborate(2-) trihydrate penta(methanol) solvate
• Formula: C53 H77 B12 N O21 P2
• Calculated formula: C49 H55 B12 N O14 P2
• SMILES: [B]1234(N(=O)=O)[B]567(O)[B]891(O)[B]1%102(O)[B]2%113(O)[B]345(O)[B]45%11([B]%11%102([B]291([B]168(O)[B]734(O)[B]5%1121O)O)O)O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: Synthesis of [closo-B12(OH)11NH3]-: A New Heterobifunctional Dodecaborane Scaffold for Drug Delivery Applications
• Authors of publication: Oleg Bondarev; Aslam A. Khan; Xiaoyan Tu; Yulia V. Sevryugina; Satish S. Jalisatgi; M. Frederick Hawthorne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13204 - 13211
• a: 7.1715 ± 0.0002 Å
• b: 27.4949 ± 0.0006 Å
• c: 30.6373 ± 0.0007 Å
• α: 90°
• β: 95.249 ± 0.001°
• γ: 90°
• Cell volume: 6015.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No