Crystallography Open Database

Information card for entry 1551184

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Structure parameters

Formula	C50 H42 O2 Si2
Calculated formula	C50 H42 O2 Si2
SMILES	[Si]1(c2c([C@]34[C@]56c7c([C@@H](C8=C6[C@](C(=C13)c1ccc(OC)cc1)(c1ccccc41)c1c([Si]8(C)C)cccc1)c1c5cc(OC)cc1)cccc7)cccc2)(C)C.[Si]1(c2c([C@@]34[C@@]56c7c([C@H](C8=C6[C@@](C(=C13)c1ccc(OC)cc1)(c1ccccc41)c1c([Si]8(C)C)cccc1)c1c5cc(OC)cc1)cccc7)cccc2)(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	10.8703 ± 0.0006 Å
b	19.3209 ± 0.0008 Å
c	19.3242 ± 0.001 Å
α	90°
β	99.584 ± 0.007°
γ	90°
Cell volume	4001.9 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1134
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1551184.cif
215617	2019-05-31	cif/ Adding structures of 1551182, 1551183, 1551184, 1551185 via cif-deposit CGI script.	1551184.cif