Crystallography Open Database

Information card for entry 7049520

Preview

Coordinates	7049520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 Cl12 O2 Ti2
Calculated formula	C41 H34 Cl12 O2 Ti2
Title of publication	Decarbonylation of phenylacetic acids by high valent transition metal halides.
Authors of publication	Bartalucci, Niccolò; Marchetti, Fabio; Zacchini, Stefano; Pampaloni, Guido
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	17
Pages of publication	5725 - 5734
a	17.897 ± 0.003 Å
b	10.5524 ± 0.0018 Å
c	25.825 ± 0.005 Å
α	90°
β	106.889 ± 0.002°
γ	90°
Cell volume	4666.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 all reflections	0.0816
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224095 (current)	2019-11-07	cif/ Updating files of 7049514, 7049515, 7049516, 7049517, 7049518, 7049519, 7049520 Original log message: Adding full bibliography for 7049514--7049520.cif.	7049520.cif
214393	2019-03-28	cif/ Adding structures of 7049514, 7049515, 7049516, 7049517, 7049518, 7049519, 7049520 via cif-deposit CGI script.	7049520.cif