Crystallography Open Database

Information card for entry 8102225

Preview

Coordinates	8102225.cif

Structure parameters

Chemical name	tribromo-(η^5^-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca- 4-en-8,10-dienyl)-titanium
Formula	C22 H35 Br3 Ti
Calculated formula	C22 H35 Br3 Ti
SMILES	[c]123[c]4([c]5([c]6([c]1(C[C@H](C=C[C@@H](C2)C(C)(C)C)C(C)(C)C)[Ti]3456(Br)(Br)Br)C)C)C.[c]123[c]4([c]5([c]6([c]1(C[C@@H](C=C[C@H](C2)C(C)(C)C)C(C)(C)C)[Ti]3456(Br)(Br)Br)C)C)C
Title of publication	Crystal structures of tribromo(η5-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-4-en-8,10-dienyl)titanium(IV), Ti(C22H35)Br3, and tribromo((η5-4,5-dibromo-3,6-di-tert-butyl-9,10,11-trimethyl-bicyclo(6.3.0)undeca-8,10-dienyl)titanium(IV), Ti(C22H35Br2)Br3
Authors of publication	Anke Spannenberg; Vladimir V. Burlakov; Uwe Rosenthal
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	1
Pages of publication	57
a	9.621 ± 0.002 Å
b	11.796 ± 0.002 Å
c	12.232 ± 0.002 Å
α	102.23 ± 0.03°
β	97.71 ± 0.03°
γ	112.32 ± 0.03°
Cell volume	1219.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections	0.1459
Weighted residual factors for significantly intense reflections	0.134
Goodness-of-fit parameter for all reflections	0.895
Goodness-of-fit parameter for significantly intense reflections	1.072
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
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.	8102225.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	8102225.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102225.cif
12964	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102225 via cif-deposit CGI script.	8102225.cif