Information card for entry 2013652

Structure parameters

• Chemical name: 2-carboxy-1,2-dicarba-1-methoxymethyl-closo-dodecaborane(12)
• Formula: C5 H16 B10 O3
• Calculated formula: C5 H16 B10 O3
• SMILES: OC(=O)[C]1234[C]567(COC)[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151
• Title of publication: Crystal engineering with heteroboranes. III. 2-Carboxy-1-methoxymethyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
• Authors of publication: Venkatasubramanian, Ulaganathan; Ellis, David; Rosair, Georgina M.; Welch, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o586 - o588
• a: 22.746 ± 0.002 Å
• b: 9.699 ± 0.001 Å
• c: 23.439 ± 0.003 Å
• α: 90°
• β: 102.296 ± 0.01°
• γ: 90°
• Cell volume: 5052.3 ± 1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes