Crystallography Open Database

Information card for entry 4109242

Preview

Coordinates	4109242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H45 O Ti
Calculated formula	C45 H45 O Ti
Title of publication	Structure-Activity Correlation in Titanium Single-Site Olefin Polymerization Catalysts Containing Mixed Cyclopentadienyl/Aryloxide Ligation
Authors of publication	Thomas A. Manz; Khamphee Phomphrai; Grigori Medvedev; Balachandra B. Krishnamurthy; Shalini Sharma; Jesmin Haq; Krista A. Novstrup; Kendall T. Thomson; W. Nicholas Delgass; James M. Caruthers; Mahdi M. Abu-Omar
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3776 - 3777
a	11.3726 ± 0.0017 Å
b	12.3542 ± 0.0015 Å
c	14.5292 ± 0.0018 Å
α	71.271 ± 0.006°
β	67.97 ± 0.008°
γ	75.177 ± 0.006°
Cell volume	1770.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109242.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109242.cif
58006	2012-05-23	cif/ Adding structures of 4109242 via cif-deposit CGI script.	4109242.cif