Crystallography Open Database

Information card for entry 4314875

Preview

Coordinates	4314875.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F2 O2 Ti
Calculated formula	C26 H26 F2 O2 Ti
SMILES	O(c1cc(C[c]23[cH]4[cH]5[cH]6[cH]2[Ti]27893456(F)(F)[c]3([cH]2[cH]7[cH]8[cH]93)Cc2cc(OC)ccc2)ccc1)C
Title of publication	Titanocene Difluorides with Improved Cytotoxic Activity
Authors of publication	Silvia Eger; Timo A. Immel; James Claffey; Helge Müller-Bunz; Matthias Tacke; Ulrich Groth; Thomas Huhn
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1292 - 1294
a	20.841 ± 0.002 Å
b	5.6814 ± 0.0006 Å
c	8.9748 ± 0.0009 Å
α	90°
β	91.267 ± 0.002°
γ	90°
Cell volume	1062.41 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179228 (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 4/31/48.	4314875.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314875.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314875.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314875.cif
8018	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314875 via cif-deposit CGI script.	4314875.cif