Information card for entry 7041320

Structure parameters

• Formula: C56 H76 B2 Mg2 N6 O8
• Calculated formula: C56 H76 B2 Mg2 N6 O8
• SMILES: [B](c1ccccc1)(C1=[N]2C(C)(C)CO1)(C1=[N]3C(C)(C)CO1)[C]1=[N](C(C)(C)CO1)[Mg]123[O](C)[Mg]23[O]1(C)[N]1C(C)(C)COC=1[B](C1=[N]2C(C)(C)CO1)(C1=[N]3C(C)(C)CO1)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 9.5 ± 0.002 Å
• b: 26.648 ± 0.006 Å
• c: 22.844 ± 0.005 Å
• α: 90°
• β: 97.235 ± 0.003°
• γ: 90°
• Cell volume: 5737 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No