Crystallography Open Database

Information card for entry 4116654

Preview

Coordinates	4116654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H182 Cl2 Li6 O20 S4 Si4 Ti4
Calculated formula	C94 H182 Cl2 Li6 O20 S4 Si4 Ti4
SMILES	[Li]123[Cl]4[Li]567[Cl]1[Li]18[O]([Ti]9(OC(C)C)(OC(C)C)[O]1S(O[Li]1[O]([Ti]%10(OC(C)C)([O]3C(C)C)[O]21S(O[Li]14[O]([Ti]2(OC(C)C)(OC(C)C)[O]1S(O[Li]1[O]([Ti]36(OC(C)C)([O]7C(C)C)[O]51S(O8)(C=3[Si](C)(C)C)c1ccccc1)C(C)C)(C=2[Si](C)(C)C)c1ccccc1)C(C)C)(C=%10[Si](C)(C)C)c1ccccc1)C(C)C)(C=9[Si](C)(C)C)c1ccccc1)C(C)C.CCCCCC.CCCCCC.CCCCCC
Title of publication	Structure Determination of a Lithiated Titanium-Sulfone
Authors of publication	Jürgen F. K. Müller; Markus Neuburger; Hans-Peter Weber
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	12212 - 12213
a	15.53 ± 0.02 Å
b	18.45 ± 0.01 Å
c	24.71 ± 0.01 Å
α	107.73 ± 0.04°
β	101.23 ± 0.05°
γ	101.55 ± 0.06°
Cell volume	6354 ± 10 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1082
Weighted residual factors for significantly intense reflections	0.1259
Goodness-of-fit parameter for significantly intense reflections	1.0586
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116654.cif
72784	2013-01-27	cif/ Adding structures of 4116654 via cif-deposit CGI script.	4116654.cif