Information card for entry 7035640

Structure parameters

• Formula: C38 H40 Mg N2 O2 S2
• Calculated formula: C38 H40 Mg N2 O2 S2
• SMILES: [Mg]12([S](c3c(c4n1c1ccccc1c4)cccc3)C)([S](c1c(c3n2c2ccccc2c3)cccc1)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Reactions of α-diimine-aluminum complexes with sodium alkynides: versatile structures of aluminum σ-alkynide complexes.
• Authors of publication: Zhao, Yanxia; Liu, Yanyan; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13671 - 13680
• a: 14.9449 ± 0.0004 Å
• b: 14.0155 ± 0.0003 Å
• c: 15.4168 ± 0.0004 Å
• α: 90°
• β: 93.83 ± 0.002°
• γ: 90°
• Cell volume: 3221.99 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No