Crystallography Open Database

Information card for entry 7100516

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Coordinates	7100516.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(chloro(pentamethylcyclopentadienyl)-(methyl-4,6-O-beta- naphthyl-2-methyliden-beta-D-glucopyranosidato)titan)
Formula	C58 H70 Cl6 O12 Ti2
Calculated formula	C58 H70 Cl6 O12 Ti2
SMILES	[C@@H]1([C@H]2[C@H]([C@H]3[C@@H](CO[C@@H](c4ccc5ccccc5c4)O3)O1)O[Ti]1345([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)(Cl)O[C@H]1[C@H](OC)O[C@H]3[C@H]([C@@H]1O[Ti]1456(O2)([c]2([c]1([c]4([c]5([c]62C)C)C)C)C)Cl)O[C@H](c1ccc2ccccc2c1)OC3)OC.C(Cl)Cl.C(Cl)Cl
Journal of publication	Chemical Communications
Year of publication	2005
a	14.8415 ± 0.0009 Å
b	25.3203 ± 0.0016 Å
c	8.0438 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3022.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100516.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100516.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100516.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.	7100516.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/'	7100516.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100516.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.	7100516.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)	7100516.cif