Information card for entry 7706056

Structure parameters

• Formula: C65 H88 B Mg N5 O2
• Calculated formula: C59 H74 B Mg N5 O2
• SMILES: [Mg]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)([N]#Cc1ccccc1C)[N]1=C(N=C(c2ccccc2C)[B]21OC(C(O2)(C)C)(C)C)c1ccccc1C
• Title of publication: Reactivity of a magnesium diboranate with organic nitriles.
• Authors of publication: Shere, Henry; Hill, Michael S.; Pécharman, Anne-Frédérique; Mahon, Mary F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1283 - 1292
• a: 18.428 ± 0.0005 Å
• b: 13.0574 ± 0.0003 Å
• c: 27.8233 ± 0.0009 Å
• α: 90°
• β: 106.588 ± 0.003°
• γ: 90°
• Cell volume: 6416.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0887
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No