Crystallography Open Database

Information card for entry 1519204

1519203 << 1519204 >> 1519205

Preview

Coordinates	1519204.cif

Structure parameters

Formula	C31 H43 Cl3 O2 Si Ti2
Calculated formula	C31 H43 Cl3 O2 Si Ti2
SMILES	[Ti]1234(Cl)(Cl)(O[Ti]56789%10%11%12(Cl)([cH]%13[cH]8[cH]7[cH]6[cH]5%13)[c]56[c]7%12[cH]%11[cH]%10[c]95[C@@]5(C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H]6CCC7)C5)C)[cH]5[cH]1[cH]2[cH]3[cH]45.[Ti]1234(Cl)(Cl)(O[Ti]56789%10%11%12(Cl)([cH]%13[cH]8[cH]7[cH]6[cH]5%13)[c]56[c]7%12[cH]%11[cH]%10[c]95[C@]5(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H]6CCC7)C5)C)[cH]5[cH]1[cH]2[cH]3[cH]45
Title of publication	C31H43Cl3O2SiTi2
Authors of publication	Whitby, Richard J.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1998
Pages of publication	770
a	11.0393 ± 0.0001 Å
b	10.775 ± 0.0001 Å
c	27.2532 ± 0.0004 Å
α	90°
β	97.606 ± 0.001°
γ	90°
Cell volume	3213.2 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0921
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.6875 Å
Diffraction radiation type	synchrotron
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.	1519204.cif
135521	2015-05-05	cif/ Adding structures of 1519204 via cif-deposit CGI script.	1519204.cif