Crystallography Open Database

Information card for entry 4509233

Preview

Coordinates	4509233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 Cl2 Ti
Calculated formula	C18 H26 Cl2 Ti
SMILES	[Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)C(C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(C)(C)C
Title of publication	Concomitant Twinning and Polymorphism of Ti(C5H4tBu)2Cl2
Authors of publication	Guzei, Ilia A.; Mitra, Amitabha; Spencer, Lara C.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	5
Pages of publication	2287
a	10.5539 ± 0.001 Å
b	12.8757 ± 0.0012 Å
c	13.0817 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1777.7 ± 0.3 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4509233.cif
97171	2014-01-29	cif/ Adding structures of 4509232, 4509233, 4509234, 4509235 via cif-deposit CGI script.	4509233.cif