Crystallography Open Database

Information card for entry 4085024

Preview

Coordinates	4085024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 S Zr
Calculated formula	C17 H18 S Zr
SMILES	c1(cccs1)[Zr]12345678(C9CC9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
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	13.0228 ± 0.0006 Å
b	8.2073 ± 0.0004 Å
c	14.847 ± 0.0007 Å
α	90°
β	111.593 ± 0.002°
γ	90°
Cell volume	1475.51 ± 0.12 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.0384
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4085024.cif
131461	2015-02-07	cif/ Updating files of 4085024, 4085025 Original log message: Adding full bibliography for 4085024--4085025.cif.	4085024.cif
128680	2014-12-13	cif/ Adding structures of 4085024, 4085025 via cif-deposit CGI script.	4085024.cif