Crystallography Open Database

Information card for entry 4506518

Preview

Coordinates	4506518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N6 O4
Calculated formula	C18 H18 N6 O4
SMILES	n1cc(ccc1)NC(=O)Nc1cccc(c1)NC(=O)Nc1cnccc1.O.O
Title of publication	CuIICoordination Polymers Capable of Gelation and Selective SO4‒2Separation
Authors of publication	Paul, Mithun; Adarsh, N. N.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4135
a	13.55 ± 0.02 Å
b	10.455 ± 0.017 Å
c	14 ± 0.02 Å
α	90°
β	91.81 ± 0.04°
γ	90°
Cell volume	1982 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0842
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179601 (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 4/50/65.	4506518.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506518.cif
66203	2012-09-09	cif/ Adding structures of 4506518 via cif-deposit CGI script.	4506518.cif