Crystallography Open Database

Information card for entry 4310035

Preview

Coordinates	4310035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 N4 O3 Ti
Calculated formula	C34 H56 N4 O3 Ti
Title of publication	Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT and X-Ray Crystallographic Studies
Authors of publication	Robert K. Thomson; Federico E. Zahariev; Zhe Zhang; Brian O. Patrick; Yan Alexander Wang; Laurel L. Schafer
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8680 - 8689
a	9.561 ± 0.002 Å
b	10.519 ± 0.002 Å
c	19.121 ± 0.003 Å
α	102.3 ± 0.01°
β	90.63 ± 0.01°
γ	110.6 ± 0.01°
Cell volume	1751 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1456
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2556
Weighted residual factors for all reflections included in the refinement	0.2753
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
179139 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00.	4310035.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310035.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310035.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310035.cif