Crystallography Open Database

Information card for entry 1551185

Preview

Coordinates	1551185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H100 O4 Si4
Calculated formula	C104 H100 O4 Si4
SMILES	[Si]1(C)(c2c(c3c4c(c5c([Si](c6ccccc56)(C)C)c3c3ccc(OC)cc3)C(=C3[Si](c5c(c6c3c(c3c([Si](c7ccccc37)(C)C)c6c3ccc(OC)cc3)C(c3ccc(OC)cc3)=C14)cccc5)(C)C)c1ccc(OC)cc1)cccc2)C.c1(ccccc1)C.c1cc(ccc1)C.c1(ccccc1)C.c1cc(ccc1)C
Title of publication	Consecutive HDDA and TDDA reactions of silicon-tethered tetraynes for the synthesis of dibenzosilole-fused polycyclic compounds and their unique reactivity
Authors of publication	Mitake, Akihito; Nagai, Rikako; Sekine, Ayato; Takano, Hideaki; Sugimura, Natsuhiko; Kanyiva, Kyalo Stephen; Shibata, Takanori
Journal of publication	Chemical Science
Year of publication	2019
a	12.7536 ± 0.0003 Å
b	17.2029 ± 0.0004 Å
c	20.3205 ± 0.0004 Å
α	80.9256 ± 0.0012°
β	82.2909 ± 0.0011°
γ	71.3225 ± 0.0011°
Cell volume	4153.94 ± 0.16 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3178
Residual factor for significantly intense reflections	0.1521
Weighted residual factors for significantly intense reflections	0.3204
Weighted residual factors for all reflections included in the refinement	0.4577
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215617 (current)	2019-05-31	cif/ Adding structures of 1551182, 1551183, 1551184, 1551185 via cif-deposit CGI script.	1551185.cif