Information card for entry 7050045

Structure parameters

• Formula: C40 H93 Cl4 N S9 Zr2
• Calculated formula: C40 H93 Cl4 N S9 Zr2
• SMILES: [Zr]12(SC(C)(C)C)(SC(C)(C)C)(SC(C)(C)C)[S]([Zr]([S]1C(C)(C)C)([S]2C(C)(C)C)(SC(C)(C)C)(SC(C)(C)C)SC(C)(C)C)C(C)(C)C.[NH2+](C)C.ClCCl.ClCCl
• Title of publication: Reactivity of tetrakisdimethylamido-titanium(iv) and -zirconium(iv) with thiols
• Authors of publication: Carmalt, Claire J.; Peters, Emily S.; Parkin, Ivan P.; Tocher, Derek A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 620
• a: 11.8588 ± 0.0006 Å
• b: 18.7448 ± 0.001 Å
• c: 27.2112 ± 0.0014 Å
• α: 90°
• β: 94.271 ± 0.001°
• γ: 90°
• Cell volume: 6032 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No