Crystallography Open Database

Information card for entry 7048703

Preview

Coordinates	7048703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H52 Cl3 N7 O7 Ti en lv so t
Calculated formula	C69 H52 Cl3 N7 O7 Ti
Title of publication	A robust Ti(iv)-based mesogen constructed around a TiO<sub>4</sub>N<sub>2</sub> core.
Authors of publication	Barloy, L.; Heinrich, B.; Douce, L.; Henry, M.; Scarpi-Luttenauer, M; Kyritsakas, N.; Mobian, P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	6
Pages of publication	1960 - 1963
a	23.6828 ± 0.0012 Å
b	31.4643 ± 0.0016 Å
c	18.0577 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	13455.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	10
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1576
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.3011
Weighted residual factors for all reflections included in the refinement	0.3424
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
224161 (current)	2019-11-08	cif/ Updating files of 7048703 Original log message: Adding full bibliography for 7048703.cif.	7048703.cif
213271	2019-01-24	cif/ Adding structures of 7048703 via cif-deposit CGI script.	7048703.cif