Information card for entry 7041319

Structure parameters

• Formula: C22 H30 B N3 O5 Zn
• Calculated formula: C22 H30 B N3 O5 Zn
• SMILES: [Zn]12([N]3C(COC=3[B](C3=[N]1C(CO3)(C)C)(C1=[N]2C(CO1)(C)C)c1ccccc1)(C)C)OC=O
• Title of publication: Unexpected alkane elimination from cationic group 13 dialkyls in a reaction with a macrocyclic polyamine.
• Authors of publication: Mukherjee, Debabrata; Spaniol, Thomas P.; Okuda, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 651 - 655
• a: 11.103 ± 0.0005 Å
• b: 13.3614 ± 0.0005 Å
• c: 16.2115 ± 0.0007 Å
• α: 90°
• β: 95.795 ± 0.001°
• γ: 90°
• Cell volume: 2392.71 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No