Information card for entry 4077214

Structure parameters

• Formula: C76 H156 Mg5 N14 O21 P2
• Calculated formula: C76 H156 Mg5 N14 O21 P2
• SMILES: [Mg]123([O]4=C5[O]6[Mg]78([O]=C(O[Mg]94([O]=C(O2)N(C(C)C)C(C)C)[O]=C([O]79)N(C(C)C)C(C)C)N(C(C)C)C(C)C)OC(=[O][Mg]26([O]=C(O8)N(C(C)C)C(C)C)[O]4[Mg]([O]15)([O]=C4N(C(C)C)C(C)C)([O]=C(O2)N(C(C)C)C(C)C)OC(=[O]3)N(C(C)C)C(C)C)N(C(C)C)C(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C.Cc1ccccc1
• Title of publication: Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
• Authors of publication: Yang, Kuo-Ching; Chang, Chung-Cheng; Yeh, Charng-Sheng; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 126
• a: 16.6733 ± 0.0003 Å
• b: 23.0033 ± 0.0004 Å
• c: 27.189 ± 0.0002 Å
• α: 90°
• β: 92.876 ± 0.001°
• γ: 90°
• Cell volume: 10415 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.108
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections: 0.2045
• Weighted residual factors for significantly intense reflections: 0.1864
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No