Crystallography Open Database

Information card for entry 7708642

Preview

Coordinates	7708642.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1-bis(η5-cyclopentadienyl)-2-triethylsilyl-5-trimethylsilyl-1-zirconacyclopenta-2,3-diene
Formula	C23 H36 Si2 Zr
Calculated formula	C23 H36 Si2 Zr
SMILES	[Zr]123456789%10%11([CH]([Si](CC)(CC)CC)=[CH]1[C]2#[C]3[Si](C)(C)C)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]%10[cH]%11[cH]91
Title of publication	Reactions of Five-Membered Zirconacycloalkynes And Zirconacycloallenes with Cp2Zr(H)Cl; Formal Hydrogenation by Metal Hydrides
Authors of publication	Suzuki, Noriyuki; Ban, Sayaka; Mochizuki, Ayari; Ito, Saki
Journal of publication	Dalton Transactions
Year of publication	2021
a	7.55776 ± 0.00009 Å
b	23.95 ± 0.0006 Å
c	13.75372 ± 0.00017 Å
α	90°
β	91.5834 ± 0.0012°
γ	90°
Cell volume	2488.59 ± 0.08 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
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	0.0833
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2303
Weighted residual factors for all reflections included in the refinement	0.2341
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270128 (current)	2021-10-29	cif/ Adding structures of 7708642, 7708643 via cif-deposit CGI script.	7708642.cif