Information card for entry 7053457

Structure parameters

• Formula: C15 H35 B12 N3
• Calculated formula: C15 H35 B12 N3
• SMILES: [B]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[N](CC#C)(CC#C)CC#C.C[N+](C)(C)C.CC#N
• Title of publication: Synthesis of triazolyl methyl-substituted amino- and oxy-undecahydrododecaborates for potential application in boron neutron capture therapy
• Authors of publication: El-Zaria, Mohamed E.; Genady, Afaf R.; Nakamura, Hiroyuki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1612
• a: 9.6724 ± 0.0011 Å
• b: 8.4355 ± 0.001 Å
• c: 29.307 ± 0.003 Å
• α: 90°
• β: 96.981 ± 0.002°
• γ: 90°
• Cell volume: 2373.5 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No