Crystallography Open Database

Information card for entry 1557785

Preview

Coordinates	1557785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H154 O47 Ti17
Calculated formula	C48 H102 O46 Ti17
SMILES	[Ti]123(OC(C)C)[O]4[Ti]567([OH2])[O]1[Ti]189(OC(C)C)[O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17([OH2])O[Ti]%18(OC(C)C)(O[Ti]%19([O]%20[Ti]%10(O[Ti]%14OC(C)C)([O]%10[Ti]%14%11([O]2[Ti]24(OC(C)C)([O]([Ti]4([O]6[Ti]([O]5[Ti]%15(O1)(OC(C)C)OC(C)C)([OH2])(O4)O%17)(OC(C)C)([O]7%132)O[Ti](O%12)(O%16)OC(C)C)C(C)C)O[Ti]([O]%14[Ti]%20%10([OH2])O%19)(OC(C)C)OC(C)C)([O]39)[OH2])([O]8C(C)C)OC(C)C)(O%18)[OH2])Oc1ccc(cc1)O[Ti]123(OC(C)C)[O]4[Ti]567([OH2])[O]1[Ti]189(OC(C)C)[O]%10%11[Ti]%12%13[O]%14%15[Ti]%16%17([OH2])O[Ti]%18(OC(C)C)(O[Ti]%19([O]%20[Ti]%10(O[Ti]%14OC(C)C)([O]%10[Ti]%14%11([O]2[Ti]24(OC(C)C)([O]([Ti]4([O]6[Ti]([O]5[Ti]%15(O1)(OC(C)C)OC(C)C)([OH2])(O4)O%17)(OC(C)C)([O]7%132)O[Ti](O%12)(O%16)OC(C)C)C(C)C)O[Ti]([O]%14[Ti]%20%10([OH2])O%19)(OC(C)C)OC(C)C)([O]39)[OH2])([O]8C(C)C)OC(C)C)(O%18)[OH2])Oc1ccc(cc1)[O-]
Title of publication	Surface-Enhanced Raman Scattering of Phenols and Catechols by a Molecular Analogue of Titanium Dioxide.
Authors of publication	Liu, Caiyun; Hu, Junyi; Biswas, Subharanjan; Zhu, Feng; Zhan, Jinhua; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng
Journal of publication	Analytical chemistry
Year of publication	2020
Journal volume	92
Journal issue	8
Pages of publication	5929 - 5936
a	22.4736 ± 0.0019 Å
b	24.012 ± 0.002 Å
c	20.6252 ± 0.0017 Å
α	90°
β	97.765 ± 0.002°
γ	90°
Cell volume	11028 ± 1.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
251432 (current)	2020-05-04	cif/ Updating files of 1557785 Original log message: Adding full bibliography for 1557785.cif.	1557785.cif
250690	2020-04-14	cif/ Adding structures of 1557785 via cif-deposit CGI script.	1557785.cif