Crystallography Open Database

Information card for entry 4504379

Preview

Coordinates	4504379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N4 O2
Calculated formula	C19 H20 N4 O2
SMILES	CCOc1nc(nc(n1)N(c1ccccc1)c1ccccc1)OCC
Title of publication	Supramolecular Assemblies Generated from Both Lone-Pair···π and C−H···π Binding Interactions
Authors of publication	Lu, Zhengliang; Gamez, Patrick; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1669
a	16.588 ± 0.003 Å
b	13.599 ± 0.003 Å
c	7.735 ± 0.002 Å
α	90°
β	107.72 ± 0.03°
γ	90°
Cell volume	1662.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179578 (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 4/50/43.	4504379.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504379.cif
45094	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504379 via cif-deposit CGI script.	4504379.cif