Crystallography Open Database

Information card for entry 1558810

Preview

Coordinates	1558810.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	A2L3Zn2-uv
Formula	C97 H90 F12 N14 O12 S10 Zn2
Calculated formula	C97 H90 F12 N14 O12 S10 Zn2
SMILES	[Zn]12345[N]6CCN7CC[N]3=Cc3[n]2cc(c2sc(c(C8=C(c9cc(sc9C)c9ccc%10[n]([Zn]%11%12%13%14[n]%15cc(c%16sc(c(C%17=C(c%18cc(sc%18C)c%18ccc([n]1c%18)C=6)CCC%17)c%16)C)ccc%15C=[N]%11CCN(CC[N]%12=C%10)CC[N]%14=Cc1[n]%13cc(C6=CC%10=C%11C(=C%12C=C(S[C@]%12(C)[C@]%10(S6)C)c6ccc([n]5c6)C=[N]4CC7)CCC%11)cc1)c9)CCC8)c2)C)cc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[Zn]12345[N]6CCN7CC[N]3=Cc3[n]2cc(c2sc(c(C8=C(c9cc(sc9C)c9ccc%10[n]([Zn]%11%12%13%14[n]%15cc(c%16sc(c(C%17=C(c%18cc(sc%18C)c%18ccc([n]1c%18)C=6)CCC%17)c%16)C)ccc%15C=[N]%11CCN(CC[N]%12=C%10)CC[N]%14=Cc1[n]%13cc(C6=CC%10=C%11C(=C%12C=C(S[C@@]%12(C)[C@@]%10(S6)C)c6ccc([n]5c6)C=[N]4CC7)CCC%11)cc1)c9)CCC8)c2)C)cc3.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
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	21.3852 ± 0.0006 Å
b	18.216 ± 0.0003 Å
c	28.8807 ± 0.0004 Å
α	90°
β	91.739 ± 0.002°
γ	90°
Cell volume	11245.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.2692
Weighted residual factors for all reflections included in the refinement	0.3
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	1558810.cif
255150	2020-08-07	cif/ Adding structures of 1558808, 1558809, 1558810, 1558811, 1558812, 1558813, 1558814 via cif-deposit CGI script.	1558810.cif