Crystallography Open Database

Information card for entry 4126701

Preview

Coordinates	4126701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C148 H98 N4 O38 Ti4
Calculated formula	C148 H98 N4 O38 Ti4
SMILES	CNC.C(=O)N(C)C.c12O[Ti]3456OC(=O)c1cc1c(c2Cc2c7O[Ti]89%10(Oc%11c(cc%12c(cccc%12)c%11Cc%11c%12O[Ti]%13%14(Oc%15c(Cc%16c%17O[Ti]%18%19(OC(=O)c%17cc%17c%16cccc%17)(OC(=O)c%16cc%17c(c(Cc%20c(O8)c(C(=O)O9)cc8c%20cccc8)c%16O%19)cccc%17)OC(=O)c8c(c(Cc9c(c(C(=O)O4)cc4c9cccc4)O5)c4ccccc4c8)O%18)c4c(cc%15C(=O)O%14)cccc4)(Oc4c(Cc5c(c(cc8c5cccc8)C(=O)O3)O6)c3c(cccc3)cc4C(=O)O%13)OC(=O)c%12cc3c%11cccc3)C(=O)O%10)OC(=O)c7cc3c2cccc3)cccc1.CNC.C(=O)N(C)C
Title of publication	Water Soluble and Ultra-Stable Ti4L6 Tetrahedron with Coordination Assembly Function.
Authors of publication	He, Yan-Ping; Yuan, Lv-Bing; Chen, Guang-Hui; Lin, Qi-Pu; Wang, Fei; Zhang, Lei; Zhang, Jian
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	38.4922 ± 0.0007 Å
b	41.1905 ± 0.0006 Å
c	50.5849 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	80203 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4126701.cif
202915	2017-11-08	cif/ Adding structures of 4126701 via cif-deposit CGI script.	4126701.cif