Information card for entry 4115468

Structure parameters

• Common name: [K(cryptand)]H3BCO2H
• Chemical name: Potassium (4,7,13,16,21,24-hexaoxa-1,10-diazobicyclo[8.8.8]hexacosane) boranocarbonate
• Formula: C19 H40 B K N2 O8
• Calculated formula: C19 H40 B K N2 O8
• SMILES: [BH3]C(=O)O.[K]1234567[N]89CC[O]1CC[O]2CC[N]7(CC[O]4CC[O]3CC8)CC[O]6CC[O]5CC9
• Title of publication: Synthesis and Properties of Boranocarbonate: A Convenient in Situ CO Source for the Aqueous Preparation of [99mTc(OH2)3(CO)3]+
• Authors of publication: Roger Alberto; Kirstin Ortner; Nigel Wheatley; Roger Schibli; August P. Schubiger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 3135 - 3136
• a: 11.1315 ± 0.0011 Å
• b: 11.4183 ± 0.0011 Å
• c: 12.4438 ± 0.0013 Å
• α: 106.269 ± 0.012°
• β: 105.153 ± 0.012°
• γ: 111.573 ± 0.011°
• Cell volume: 1289 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No