Information card for entry 4340252

Structure parameters

• Chemical name: Tungsten(0) bis(1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidinate) tetra(carbonyl)
• Formula: C18 H26 N6 O4 W
• Calculated formula: C18 H26 N6 O4 W
• SMILES: [W]([N]1=C2NCCCN2CCC1)([N]1=C2NCCCN2CCC1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Facilitating access to the most easily ionized molecule: an improved synthesis of the key intermediate, W2(hpp)4Cl2, and related compounds.
• Authors of publication: Cotton, F. Albert; Donahue, James P.; Gruhn, Nadine E.; Lichtenberger, Dennis L.; Murillo, Carlos A.; Timmons, Daren J.; Van Dorn, Laura O.; Villagrán, Dino; Wang, Xiaoping
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 201 - 213
• a: 8.0954 ± 0.0009 Å
• b: 14.7876 ± 0.0017 Å
• c: 17.043 ± 0.002 Å
• α: 90°
• β: 91.28 ± 0.002°
• γ: 90°
• Cell volume: 2039.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0178
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No