Crystallography Open Database

Information card for entry 4508676

Preview

Coordinates	4508676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N6 S3 Zn
Calculated formula	C15 H14 N6 S3 Zn
Title of publication	Anion-Directed Assembly of Macrocycle and Helix
Authors of publication	Zhang, Xuanjun; Zhou, Xiao-Ping; Li, Dan
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1440
a	14.5933 ± 0.0013 Å
b	5.7422 ± 0.0005 Å
c	23.212 ± 0.002 Å
α	90°
β	106.128 ± 0.002°
γ	90°
Cell volume	1868.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1161
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508676.cif
96844	2014-01-29	cif/ Adding structures of 4508676 via cif-deposit CGI script.	4508676.cif