Crystallography Open Database

Information card for entry 4113105

Preview

Coordinates	4113105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H69 N4 Zr2
Calculated formula	C63 H69 N4 Zr2
Title of publication	Enantioselective Synthesis of ansa-Zirconocenes
Authors of publication	Matthew D. LoCoco; Richard F. Jordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13918 - 13919
a	26.777 ± 0.012 Å
b	8.697 ± 0.004 Å
c	22.295 ± 0.01 Å
α	90°
β	99.105 ± 0.007°
γ	90°
Cell volume	5127 ± 4 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	0.605
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113105.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113105.cif
65526	2012-09-05	cif/ Adding structures of 4113105 via cif-deposit CGI script.	4113105.cif