Information card for entry 7153427

Structure parameters

• Formula: C28 H60 B2 K2 N2 O14
• Calculated formula: C28 H60 B2 K2 N2 O14
• SMILES: C(=[O][K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([BH3])NCCNC([BH3])=[O][K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Syntheses, structural characterization and CO releasing properties of boranocarbonate [H3BCO2H]- derivatives.
• Authors of publication: Pitchumony, Tamil Selvi; Spingler, Bernhard; Motterlini, Roberto; Alberto, Roger
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4849 - 4854
• a: 8.51 ± 0.0002 Å
• b: 14.5204 ± 0.0004 Å
• c: 15.9909 ± 0.0003 Å
• α: 90°
• β: 95.544 ± 0.002°
• γ: 90°
• Cell volume: 1966.73 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No