Crystallography Open Database

Information card for entry 4109176

Preview

Coordinates	4109176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N3 O7 Ti
Calculated formula	C23 H27 N3 O7 Ti
SMILES	[Ti]12345Oc6ccccc6C[N]4(CC(=O)O1)CC[N]5(CC(=O)O2)Cc1ccccc1O3.O=CN(C)C
Title of publication	Calorimetric, Spectroscopic, and Model Studies Provide Insight into the Transport of Ti(IV) by Human Serum Transferrin
Authors of publication	Arthur D. Tinoco; Christopher D. Incarvito; Ann M. Valentine
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3444 - 3454
a	9.786 ± 0.002 Å
b	10.909 ± 0.002 Å
c	12.179 ± 0.002 Å
α	78.41 ± 0.03°
β	71.61 ± 0.03°
γ	73.43 ± 0.03°
Cell volume	1173.7 ± 0.5 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	0.0932
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109176.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109176.cif
57931	2012-05-23	cif/ Adding structures of 4109176 via cif-deposit CGI script.	4109176.cif