Crystallography Open Database

Information card for entry 7215672

Preview

Coordinates	7215672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 Cl N5 O4
Calculated formula	C9 H12 Cl N5 O4
SMILES	Clc1nc(nc(n1)NCC(=O)OC)NCC(=O)OC
Title of publication	Coordination polymers based on a glycine-derivative ligand
Authors of publication	Vilela, Sérgio M. F.; Ananias, Duarte; Silva, Patrícia; Nolasco, Mariela; Carlos, Luís D.; de Zea Bermudez, Verónica; Rocha, João; Tomé, João P. C.; Almeida Paz, Filipe A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8119
a	7.2191 ± 0.0005 Å
b	24.9432 ± 0.0019 Å
c	7.4918 ± 0.0005 Å
α	90°
β	113.281 ± 0.005°
γ	90°
Cell volume	1239.19 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0835
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1275
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180487 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56.	7215672.cif
123392	2014-09-08	cif/ Updating files of 7215670, 7215671, 7215672 Original log message: Adding full bibliography for 7215670--7215672.cif.	7215672.cif
112659	2014-05-03	cif/ Adding structures of 7215670, 7215671, 7215672 via cif-deposit CGI script.	7215672.cif