Crystallography Open Database

Information card for entry 1544784

Preview

Coordinates	1544784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 F2 N4 S2 Zn
Calculated formula	C28 H20 F2 N4 S2 Zn
SMILES	[Zn]([n]1ccc(cc1)/C=C/c1cccc(c1)F)([n]1ccc(cc1)/C=C/c1cccc(c1)F)(N=C=S)N=C=S
Title of publication	Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes
Authors of publication	Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	1
a	10.3095 ± 0.0004 Å
b	12.2083 ± 0.0004 Å
c	20.7566 ± 0.0007 Å
α	90°
β	96.68 ± 0.001°
γ	90°
Cell volume	2594.72 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0476
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189133 (current)	2016-12-15	cif/ Adding structures of 1544782, 1544783, 1544784, 1544785 via cif-deposit CGI script.	1544784.cif