Information card for entry 4309037

Structure parameters

• Chemical name: Bis(N-phenyl-diethanolamine)germanium toluene solvate
• Formula: C27 H34 Ge N2 O4
• Calculated formula: C27 H34 Ge N2 O4
• SMILES: [Ge]123(OCCN(CCO1)c1ccccc1)[N](CCO2)(CCO3)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis, X-ray Diffraction Studies, and DFT Calculations on Hexacoordinated Germanium Derivatives: The Case of Germaspirobis(ocanes)
• Authors of publication: Sergey S. Karlov; Elmira Kh. Lermontova; Maxim V. Zabalov; Anastasia A. Selina; Andrei V. Churakov; Judith A. K. Howard; Mikhail Yu. Antipin; Galina S. Zaitseva
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4879 - 4886
• a: 17.0253 ± 0.0007 Å
• b: 18.4791 ± 0.0007 Å
• c: 17.4343 ± 0.0007 Å
• α: 90°
• β: 118.135 ± 0.001°
• γ: 90°
• Cell volume: 4836.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No