Information card for entry 7154299

Structure parameters

• Formula: C20 H48 B10 O
• Calculated formula: C20 H48 B10 O
• SMILES: OCC[C]1234[CH]567[BH]893[B]3%101(CCCCCCCCCCCCCCCC)[BH]1%112[BH]2%12%13[BH]%14%15%16[BH]83([BH]%1012%14)[BH]59%15[BH]6%12%16[BH]47%11%13
• Title of publication: The hydroboration reaction as a key for a straightforward synthesis of new MRI-NCT agents.
• Authors of publication: Boggio, Paolo; Toppino, Antonio; Geninatti Crich, Simonetta; Alberti, Diego; Marabello, Domenica; Medana, Claudio; Prandi, Cristina; Venturello, Paolo; Aime, Silvio; Deagostino, Annamaria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3288 - 3297
• a: 7.9458 ± 0.0003 Å
• b: 12.8313 ± 0.0005 Å
• c: 27.3563 ± 0.0012 Å
• α: 101.325 ± 0.004°
• β: 93.68 ± 0.003°
• γ: 101.932 ± 0.003°
• Cell volume: 2659.71 ± 0.19 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 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: 0.0778
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No