Crystallography Open Database

Information card for entry 1570531

Preview

Coordinates	1570531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 S3 Si
Calculated formula	C27 H20 S3 Si
SMILES	s1c2c(c3c4cc(sc4sc13)[Si](C)(C)C)c1c3c4ccccc4ccc3ccc1cc2
Title of publication	Thia[<i>n</i>]helicenes with long persistent phosphorescence.
Authors of publication	Sun, Zhen; Xu, Wan; Qiu, Shuai; Ma, Zhiying; Li, Chunli; Zhang, Sheng; Wang, Hua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	3
Pages of publication	1077 - 1087
a	14.2989 ± 0.0003 Å
b	12.2575 ± 0.0002 Å
c	12.9384 ± 0.0002 Å
α	90°
β	96.91 ± 0.001°
γ	90°
Cell volume	2251.23 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.98 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	0.0353
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
289434 (current)	2024-02-04	cif/ Updating files of 1570529, 1570530, 1570531, 1570532 Original log message: Adding full bibliography for 1570529--1570532.cif.	1570531.cif
288200	2023-12-09	cif/ Adding structures of 1570529, 1570530, 1570531, 1570532 via cif-deposit CGI script.	1570531.cif