Crystallography Open Database

Information card for entry 4113106

Preview

Coordinates	4113106.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(2R,4R)-N,N'-Diphenyl-(2,4)-pentanediamine]ZrCl2(THF2)
Formula	C25 H36 Cl2 N2 O2 Zr
Calculated formula	C25 H36 Cl2 N2 O2 Zr
SMILES	c1(ccccc1)N1[C@H](C)C[C@@H](C)N(c2ccccc2)[Zr]1(Cl)(Cl)([O]1CCCC1)[O]1CCCC1
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	10.3941 ± 0.0019 Å
b	12.017 ± 0.002 Å
c	21.372 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2669.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4113106.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113106.cif
65527	2012-09-05	cif/ Adding structures of 4113106 via cif-deposit CGI script.	4113106.cif