Crystallography Open Database

Information card for entry 1551183

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Structure parameters

Formula	C38 H34 O4 Si2
Calculated formula	C38 H34 O4 Si2
SMILES	[Si]1(C2=C(c3ccc(OC)cc3)[C@]34OO[C@]2(c2c3c([Si](c3c4cccc3)(C)C)cc3c2cc(OC)cc3)c2c1cccc2)(C)C.[Si]1(C2=C(c3ccc(OC)cc3)[C@@]34OO[C@@]2(c2c3c([Si](c3c4cccc3)(C)C)cc3c2cc(OC)cc3)c2c1cccc2)(C)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	16.808 ± 0.0003 Å
b	12.2273 ± 0.0002 Å
c	15.6775 ± 0.0003 Å
α	90°
β	100.516 ± 0.0007°
γ	90°
Cell volume	3167.87 ± 0.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.2128
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551183.cif
215617	2019-05-31	cif/ Adding structures of 1551182, 1551183, 1551184, 1551185 via cif-deposit CGI script.	1551183.cif