Crystallography Open Database

Information card for entry 4103181

Preview

Coordinates	4103181.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C84 H178 O61 Ti18
Calculated formula	C84 H178 O61 Ti18
SMILES	C(C)(C)(C)O[Ti]1234[O]5[Ti]6789[O]%10[Ti]%11%12([O]%13[Ti]%145([O]2[Ti]25([O]3[Ti]3%15%16[O]%17[Ti]%18%19%20%21[O]%22[Ti]%23([O]%248[Ti]8%25%10([O]%10[Ti]%26([O]%11[Ti]%13([O]%142)(O[Ti]2%10%17([O]5%15)([O]6[Ti]%22%24([O]%25%26)([O]=C(C)O%20)[O]%182)[O]=C(C)O%21)OC(C)(C)C)([O]=C(C)O%12)(OC(C)=[O]8)OC(C)(C)C)OC(C)(C)C)(OC(C)(C)C)([O]2[Ti]56(O1)([O]9%23)[O]3[Ti]1389[O]6[Ti]2(OC(C)(C)C)([O]=C(C)O3)([O]1[Ti]12(O%19)([O]8[Ti](O%16)([O]9C(C)(C)C)([O]=C(C)O1)(OC(C)(C)C)OC(C)=[O]2)OC(C)(C)C)[O]=C(C)O5)[O]=C(C)O7)OC(C)(C)C)(OC(C)(C)C)[O]=C(C)O4)OC(C)(C)C.C(C)(C)(C)O.C(C)(C)(C)O.C(C)(C)(C)O.C(C)(C)(C)O
Title of publication	Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase TiO2Structures and Surfaces
Authors of publication	Jason B. Benedict; Renata Freindorf; Elzbieta Trzop; Jeffrey Cogswell; Philip Coppens
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13669 - 13671
a	12.6425 ± 0.0007 Å
b	18.9568 ± 0.001 Å
c	29.532 ± 0.0017 Å
α	76.349 ± 0.002°
β	82.7 ± 0.002°
γ	87.053 ± 0.002°
Cell volume	6820.3 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103181.cif
178777	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31.	4103181.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103181.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103181.cif
26136	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103181 via cif-deposit CGI script.	4103181.cif