Crystallography Open Database

Information card for entry 4130132

Preview

Coordinates	4130132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C0 H0 O228 Ti84
Calculated formula	O228 Ti84
SMILES	O[Ti]1234([O]5[Ti]67([O]8[Ti]9%10%11([O]6[Ti]6%12([O]9[Ti]9%13([O]%14[Ti]%15%16%17(O)([O]%18[Ti]%19%20([O]%21[Ti]%22%23%24(O)([O]%25[Ti]%26([O]%27[Ti]%28%29%30([O]%26[Ti]%26([O]%28[Ti]%28%31([O]%32[Ti]%33%34(O)([O]%35[Ti]([O]1[Ti]1%36(OC(C)C)[O]%37[Ti]%38%39%40(O)([O]%41[Ti]%42%43([O]%44[Ti]%45%46%47([O]%42[Ti]%42%48([O]%45[Ti]%45%49([O]%50[Ti]%51%52%53(O)([O]%54[Ti]%55%56([O]%57[Ti]%58%59%60(O)([O]%61[Ti]%62([O]%63[Ti]8(OC(C)C)([O]%10[Ti]%61([O]%119)([O]%60[Ti]%18([O]%59[Ti]%21%57(OC(C)C)[O]%23[Ti]%54([O]%24[Ti]%25([O]%46[Ti]%27%44([O]%29[Ti]%41([O]%30%28)([O]%40[Ti]%35([O]%36%39)([O]%31%34)OC(C)C)OC(C)C)OC(C)C)([O]%47%45)OC(C)C)([O]%49%53)OC(C)C)([O]%13%17)OC(C)C)OC(C)C)[O]8[Ti]9%10%63([O]%62[Ti]%11([O]9[Ti]9%13([O]%17[Ti]%18%21(O)([O]([Ti]%37([O]%38%43)(OC(C)C)[O]%48%18)[Ti]([O]31)([O]4[Ti]58([O]%109)OC(C)C)([O]%13%21)OC(C)C)(OC(C)C)[O]%42[Ti]%50%17(OC(C)C)[O]%51%11)OC(C)C)([O]%52%56)OC(C)C)(O)OC(C)C)([O]%55%58)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)(O)OC(C)C)OC(C)C)OC(C)C)([O]27)([O]%12%33)OC(C)C)([O]6[Ti]%14%32(OC(C)C)[O]%15%26)OC(C)C)OC(C)C)([O]%16%20)OC(C)C)(O)OC(C)C)([O]%19%22)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)(O)OC(C)C)OC(C)C)OC(C)C
Title of publication	Fullerene-like Polyoxotitanium Cage with High Solution Stability.
Authors of publication	Gao, Mei-Yan; Wang, Fei; Gu, Zhi-Gang; Zhang, De-Xiang; Zhang, Lei; Zhang, Jian
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	8
Pages of publication	2556 - 2559
a	29.896 ± 0.0007 Å
b	29.896 ± 0.0007 Å
c	29.896 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	26720.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	202
Hermann-Mauguin space group symbol	F m -3
Hall space group symbol	-F 2 2 3
Residual factor for all reflections	0.1761
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.3063
Weighted residual factors for all reflections included in the refinement	0.348
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
240694 (current)	2019-11-25	cif/ Adding structures of 4130132 via cif-deposit CGI script.	4130132.cif