Crystallography Open Database

Information card for entry 4036340

Preview

Coordinates	4036340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 S2 Si
Calculated formula	C52 H72 S2 Si
SMILES	S1CCSC1(C#C/C=C(C#C/C=C(\C#C/C=C(C#C/C=C(\C#C/C=C(C#C[Si](C)(C)C)/C(C)(C)C)C(C)(C)C)/C(C)(C)C)C(C)(C)C)/C(C)(C)C)C(C)(C)C
Title of publication	Stereoselective Iterative Convergent Synthesis of Z-Oligodiacetylenes from Propargylic Dithioacetals.
Authors of publication	Chen, Chih-Wei; Fan, Kunzeng; Chen, Chih-Hsien; Huang, Shou-Ling; Liu, Yi-Hung; Lim, Tsong-Shin; Wang, Guan-Wu; Luh, Tien-Yau
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8772 - 8781
a	41.33 ± 0.1 Å
b	10.25 ± 0.02 Å
c	11.98 ± 0.06 Å
α	90°
β	97.7 ± 0.4°
γ	90°
Cell volume	5029 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.054
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234574 (current)	2019-11-23	cif/ Adding structures of 4036340 via cif-deposit CGI script.	4036340.cif