Crystallography Open Database

Information card for entry 1558811

Preview

Coordinates	1558811.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	A2L3-R
Formula	C93 H102 N14 S6
Calculated formula	C93 H102 N14 S6
SMILES	s1c2c3cnc(CNCCN4CCNCc5ncc(cc5)c5sc(c(c5)C5=C(CCC5)c5c(sc(c6ccc(nc6)CNCCN(CCNCc6ncc(c7sc(c(C8=C(c(c2)c1C)CCC8)c7)C)cc6)CCNCc1ccc(c2sc(c(C6=C(c7cc(sc7C)c7cnc(CNCC4)cc7)CCC6)c2)C)cn1)c5)C)C)cc3
Title of publication	Coordinative-to-Covalent Transformation, Isomerization Dynamics, and Logic Gate Application of Dithienylethene Based Photochromic Cages
Authors of publication	Zhang, Jianhua; Wang, Hai-Ping; Zhang, Lu-Yin; Wei, Shi-Chao; Wei, Zhang-Wen; Pan, Mei; Su, Cheng-Yong
Journal of publication	Chemical Science
Year of publication	2020
a	21.057 ± 0.0009 Å
b	15.0503 ± 0.0003 Å
c	34.322 ± 0.003 Å
α	90°
β	90.522 ± 0.006°
γ	90°
Cell volume	10876.7 ± 1.1 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.2304
Residual factor for significantly intense reflections	0.2016
Weighted residual factors for significantly intense reflections	0.4995
Weighted residual factors for all reflections included in the refinement	0.5148
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255150 (current)	2020-08-07	cif/ Adding structures of 1558808, 1558809, 1558810, 1558811, 1558812, 1558813, 1558814 via cif-deposit CGI script.	1558811.cif