Crystallography Open Database

Information card for entry 1553617

Preview

Coordinates	1553617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H72 Li4 O4 S4 Si4
Calculated formula	C44 H72 Li4 O4 S4 Si4
SMILES	s1[c]234c(cc1[Si](C)(C)C)c1[c]56(sc(c1)[Si](C)(C)C)[Li]1([O]7CCCC7)[c]78(c(cc(s8)[Si](C)(C)C)c8[c]1([Li]27[O]1CCCC1)(sc(c8)[Si](C)(C)C)[Li]46[O]1CCCC1)[Li]35[O]1CCCC1
Title of publication	Selective deprotonation of tetra[3,4]thienylene in the presence of n-BuLi
Authors of publication	Li, Lu; Li, Bingbing; Li, Chunli; Ma, Zhiying; Xu, Li; Wang, Hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	6
Pages of publication	1019
a	20.763 ± 0.003 Å
b	20.763 ± 0.003 Å
c	13.7545 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5929.6 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2973
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
235211 (current)	2019-11-23	cif/ Adding structures of 1553616, 1553617 via cif-deposit CGI script.	1553617.cif