Information card for entry 4304439

Structure parameters

• Formula: C17 H22 Fe N3 O P
• Calculated formula: C17 H22 Fe N3 O P
• SMILES: [Fe]12345678([c]9(C(O)C%10P%11CN%12CN%10CN(C%11)C%12)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Insertion of CO2, Ketones, and Aldehydes into the C-Li Bond of 1,3,5-Triaza-7-phosphaadamantan-6-yllithium
• Authors of publication: Gene W. Wong; Wei-Chih Lee; Brian J. Frost
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 612 - 620
• a: 14.483 ± 0.0008 Å
• b: 5.9165 ± 0.0004 Å
• c: 18.3195 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.77 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No