Crystallography Open Database

Information card for entry 8101419

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Coordinates	8101419.cif

Structure parameters

Formula	C34 H41 Cl O Ti
Calculated formula	C34 H41 Cl O Ti
SMILES	[Ti]12345678(Cl)(OC(=C(c9c(cc(cc9C)C)C)c9c(cc(cc9C)C)C)C(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Crystal structure of chloro-di-η^5^-cyclopentadienyl-[1,1-dimesityl- 3,3-dimethyl-1-buten-2-oxy]titan(IV), C~34~H~41~ClOTi
Authors of publication	Werner, Helmut; Schmittel, Michael
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	1
Pages of publication	47 - 48
a	11.771 ± 0.009 Å
b	18.684 ± 0.006 Å
c	13.97 ± 0.01 Å
α	90°
β	103.9 ± 0.04°
γ	90°
Cell volume	2981.7 ± 3.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1067
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (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 8.	8101419.cif
102812	2014-02-22	cif/8/10/ (antanas@lokys.ibt.lt) Fixing typos in bibliography.	8101419.cif
102498	2014-02-20	cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101419.cif
100392	2014-02-05	cif/8/10/ (antanas@lokys.ibt.lt) Adding issue and volume numbers.	8101419.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101419.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' ) &	8101419.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8101419.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8101419.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101419.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101419.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101419.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101419.cif