Crystallography Open Database

Information card for entry 1554219

Preview

Coordinates	1554219.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6a[ZnCl2]
Chemical name	6a[ZnCl2]
Formula	C48 H58 Cl2 N2 O6 S2 Zn
Calculated formula	C48 H58 Cl2 N2 O6 S2 Zn
SMILES	c12c3c4c5c6c1c1c(c(c6sc5c(c(c4sc3c(c(c2[n]2c1c1cccc[n]1[Zn]2(Cl)Cl)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
Title of publication	Driving π-plane to π-bowl through lateral coordination at room temperature
Authors of publication	Geng, Ruili; Hou, Xueqing; Sun, Yantao; Yan, Chaoxian; Wu, Yuewei; Zhang, Hao-Li; Shao, Xiangfeng
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	8
Pages of publication	1456
a	15.7813 ± 0.0007 Å
b	32.2684 ± 0.0015 Å
c	9.0074 ± 0.0005 Å
α	90°
β	97.563 ± 0.002°
γ	90°
Cell volume	4547 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0656
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
237032 (current)	2019-11-24	cif/ Adding structures of 1554217, 1554218, 1554219, 1554220 via cif-deposit CGI script.	1554219.cif