Crystallography Open Database

Information card for entry 7158152

Preview

Coordinates	7158152.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TMSBTO2
Chemical name	2,5-is(trimethylsilyl)benzo[b]thiophene dioxide
Formula	C14 H22 O2 S Si2
Calculated formula	C14 H22 O2 S Si2
SMILES	[Si](C1=Cc2cc([Si](C)(C)C)ccc2S1(=O)=O)(C)(C)C
Title of publication	Steric effects on the intramolecular charge transfer fluorescence of benzo[<i>b</i>]thiophene-1,1-dioxide bridged macrocages.
Authors of publication	Nobuhara, Keita; Inagaki, Yusuke; Setaka, Wataru
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	28
Pages of publication	6328 - 6333
a	22.436 ± 0.015 Å
b	6.47 ± 0.004 Å
c	23.601 ± 0.015 Å
α	90°
β	98.711 ± 0.009°
γ	90°
Cell volume	3386 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
268907 (current)	2021-09-06	cif/ Updating files of 7158152 Original log message: Adding full bibliography for 7158152.cif.	7158152.cif
266836	2021-07-01	cif/ Adding structures of 7158152 via cif-deposit CGI script.	7158152.cif