Crystallography Open Database

Information card for entry 1512900

Preview

Coordinates	1512900.cif

Structure parameters

Formula	C36 H24 O13 Ti3
Calculated formula	C36 H24 O13 Ti3
SMILES	[Ti]1234([O]5[Ti]67([O]3c3c(O2)cccc3)(Oc2ccccc2O6)Oc2ccccc2[O]7[Ti]235(Oc5ccccc5O2)Oc2ccccc2[O]43)Oc2ccccc2O1
Title of publication	Catechol derivatives of Group 4 and 5 compounds
Authors of publication	Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
Journal of publication	Personal Communication to COD
Year of publication	2013
a	15.21 ± 0.005 Å
b	16.146 ± 0.005 Å
c	21.18 ± 0.007 Å
α	90°
β	102.499 ± 0.007°
γ	90°
Cell volume	5078 ± 3 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
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	0.2089
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2275
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512900.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	1512900.cif
91075	2013-12-06	cif/1/51/29/ (saulius@koala.ibt.lt) Updating bibliography and _chemical_formula_sum in 1512900.cif: after discussions with the corresponding author T. J. Boyle, reassigning this entry as "Personal Communication to COD", and replacing the original _chemical_formula_sum with the calculated value. Neither originally procided summary formula nor the calculated value could be matched against the tables in the 10.1016/j.poly.2005.03.055 paper.	1512900.cif
91064	2013-12-06	cif/ Adding structures of 1512900, 1512901, 1512902, 1512903, 1512904 via cif-deposit CGI script.	1512900.cif