Crystallography Open Database

Information card for entry 1550411

Preview

Coordinates	1550411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H31 Al F28 N2 O3 Si
Calculated formula	C30 H31 Al F28 N2 O3 Si
SMILES	O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)F.[n+]1(ccc(N(C)C)cc1)[C@]1([C@@]([Si](C)(C)C)(C(=C1C)C)C)C.O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)F.[n+]1(ccc(N(C)C)cc1)[C@@]1([C@]([Si](C)(C)C)(C(=C1C)C)C)C
Title of publication	Investigations on Non-Classical Silylium Ions Leading to a Cyclobutenyl Cation
Authors of publication	Martens, Arthur; Kreuzer, Marvin; Ripp, Alexander Johannes Christoph; Schneider, Marius; Himmel, Daniel; Scherer, Harald; Krossing, Ingo
Journal of publication	Chemical Science
Year of publication	2019
a	9.4236 ± 0.0002 Å
b	10.9684 ± 0.0003 Å
c	20.6676 ± 0.0005 Å
α	78.207 ± 0.001°
β	88.952 ± 0.002°
γ	83.352 ± 0.002°
Cell volume	2077.06 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
212910 (current)	2019-01-11	cif/ Adding structures of 1550410, 1550411, 1550412 via cif-deposit CGI script.	1550411.cif