Information card for entry 4081737

Structure parameters

• Formula: C7 H12 Cl4 N3 Ta
• Calculated formula: C7 H12 Cl4 N3 Ta
• SMILES: [Ta]1(Cl)(Cl)(Cl)(Cl)[N]2=C3N1CCCN3CCC2
• Title of publication: High- and Mid-Valent Tantalum and Mono(peralkylcyclopentadienyl)tantalum Complexes of the Bicyclic Guanidinate Hexahydropyrimidopyrimidinate
• Authors of publication: Mohammad, Adil; Olson, Justine R.; Rotsch, David A.; Bemowski, Ross D.; Swenson, Dale C.; Messerle, Louis
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6232
• a: 20.708 ± 0.003 Å
• b: 22.603 ± 0.003 Å
• c: 10.6647 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4991.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No