Crystallography Open Database

Information card for entry 7244722

Preview

Coordinates	7244722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N2 O13 Ti3
Calculated formula	C32 H32 N2 O13 Ti3
SMILES	[Ti]1234([O](C)[Ti]56([O]1[Ti]1(O[N]5=Cc5c(O6)cccc5)([O]=C(O4)c4ccccc4)(OC)Oc4c(C=[N]1O3)cccc4)(OC)[O]=C(O2)c1ccccc1)OC
Title of publication	A family of oxime-based titanium-oxo clusters: synthesis, structures, and photoelectric responses
Authors of publication	Wang, Chao; Chen, Ning; Kong, Fangong; Wang, Shoujuan
Journal of publication	CrystEngComm
Year of publication	2022
a	12.5281 ± 0.0011 Å
b	30.0488 ± 0.0017 Å
c	10.1629 ± 0.0009 Å
α	90°
β	110.549 ± 0.011°
γ	90°
Cell volume	3582.4 ± 0.6 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
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	0.1382
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1564
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274405 (current)	2022-04-07	cif/ Adding structures of 7244720, 7244721, 7244722, 7244723, 7244724 via cif-deposit CGI script.	7244722.cif