Information card for entry 4075905

Structure parameters

• Formula: C75 H57 N4 O12 P3 W3
• Calculated formula: C75 H57 N4 O12 P3 W3
• SMILES: [W]1([P](c2c(C=[N]1CCN(CC[N]1[W]([P](c3c(C=1)cccc3)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])CC[N]1[W]([P](c3c(C=1)cccc3)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])cccc2)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of the N(CH2CH2NCH(o-C6H4)PPh2)3Ligand and Its Complexation with Tungsten Carbonyls To Form a 47-Membered Cryptand-Like Metallatricycle
• Authors of publication: Yeh, Wen-Yann; Hsiao, Shu-Ching; Peng, Shie-Ming; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3365
• a: 20.5438 ± 0.0004 Å
• b: 9.0415 ± 0.0002 Å
• c: 38.2879 ± 0.0007 Å
• α: 90°
• β: 101.141 ± 0.0009°
• γ: 90°
• Cell volume: 6977.8 ± 0.2 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: 0.1054
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No