Crystallography Open Database

Information card for entry 4337293

Preview

Coordinates	4337293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 K2 N4 O12 Ti
Calculated formula	C28 H42 K2 N4 O12 Ti
SMILES	[Ti]12(Oc3c(O1)c(ccc3C(=O)NCC)C(=O)NCC)(Oc1c(O2)c(ccc1C(=O)NCC)C(=O)NCC)(OC)OC.[K+].[K+].OC.OC
Title of publication	Correction to Titanium(IV) Complexes with N,N'-Dialkyl-2,3-dihydroxyterephthalamides and 1-Hydroxy-2(1H)-pyridinone as Siderophore and Tunichrome Analogues.
Authors of publication	Uppal, Ritika; Israel, Hayley P.; Incarvito, Christopher D.; Valentine, Ann M.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	4
Pages of publication	2342
a	9.6651 ± 0.0019 Å
b	16.754 ± 0.003 Å
c	21.68 ± 0.004 Å
α	90°
β	94.55 ± 0.03°
γ	90°
Cell volume	3499.6 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1967
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179475 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/72.	4337293.cif
106262	2014-03-15	cif/ Adding structures of 4337293, 4337294, 4337295 via cif-deposit CGI script.	4337293.cif