Crystallography Open Database

Information card for entry 1550741

Preview

Coordinates	1550741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H139 Li O3 Si6
Calculated formula	C87 H139 Li O3 Si6
SMILES	[Si]123[Si]([Si]41[Si]2([Si]([Si]34c1c(cc(cc1C(C)C)C(C)C)C(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Site-Selective Functionalization of Si6R6 Siliconoids
Authors of publication	Heider, Yannic; Poitiers, Nadine Elisabeth; Willmes, Philipp; Leszczynska, Kinga; Huch, Volker; Scheschkewitz, David
Journal of publication	Chemical Science
Year of publication	2019
a	14.2918 ± 0.0016 Å
b	16.4145 ± 0.0018 Å
c	21.516 ± 0.003 Å
α	109.652 ± 0.005°
β	104.243 ± 0.004°
γ	99.97 ± 0.004°
Cell volume	4422.7 ± 1 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
214124 (current)	2019-03-15	cif/ Adding structures of 1550741, 1550742, 1550743, 1550744, 1550745, 1550746 via cif-deposit CGI script.	1550741.cif