Crystallography Open Database

Information card for entry 4514929

Preview

Coordinates	4514929.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
220091 (current)	2019-10-28	cif/ Adding structures of 4514929 via cif-deposit CGI script.	4514929.cif