Crystallography Open Database

Information card for entry 4085025

Preview

Coordinates	4085025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Zr
Calculated formula	C16 H20 Zr
Title of publication	β-H Abstraction/1,3-CH Bond Addition as a Mechanism for the Activation of CH Bonds at Early Transition Metal Centers
Authors of publication	Hu, Yimu; Romero, Nuria; Dinoi, Chiara; Vendier, Laure; Mallet-Ladeira, Sonia; McGrady, John E.; Locati, Abel; Maseras, Feliu; Etienne, Michel
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	24
Pages of publication	7270
a	23.4826 ± 0.0006 Å
b	23.4826 ± 0.0006 Å
c	13.0911 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	6251.7 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085025.cif
131461	2015-02-07	cif/ Updating files of 4085024, 4085025 Original log message: Adding full bibliography for 4085024--4085025.cif.	4085025.cif
128680	2014-12-13	cif/ Adding structures of 4085024, 4085025 via cif-deposit CGI script.	4085025.cif