Information card for entry 4514929

Structure parameters

• Common name: Schwartz reagent
• Chemical name: Bis(cyclopentadienyl)zirconium(IV) chloride hydride
• Formula: C10 H11 Cl Zr
• Calculated formula: C10 H11 Cl Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[ZrH]16782345(Cl)[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Characterization of Reactive Organometallic Species via MicroED.
• Authors of publication: Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.
• Journal of publication: ACS central science
• Year of publication: 2019
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1507 - 1513
• a: 7.21 ± 0.0014 Å
• b: 9.2 ± 0.0018 Å
• c: 13.84 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 918 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3625
• Weighted residual factors for all reflections included in the refinement: 0.3785
• Goodness-of-fit parameter for all reflections included in the refinement: 2.254
• Diffraction radiation wavelength: 0.01969 Å
• Diffraction radiation type: 300KeVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No