Crystallography Open Database

Information card for entry 4500022

Preview

Coordinates	4500022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N6 O2
Calculated formula	C14 H16 N6 O2
SMILES	n1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N.O.O
Title of publication	Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric Pyridyl-Substituted Diaminotriazines
Authors of publication	Duong, Adam; Maris, Thierry; Wuest,James D
Journal of publication	Cryst. Growth & Design
Year of publication	2011
Journal volume	11
Pages of publication	287 - 294
a	7.2112 ± 0.0002 Å
b	49.9305 ± 0.0013 Å
c	11.9101 ± 0.0003 Å
α	90°
β	103.679 ± 0.001°
γ	90°
Cell volume	4166.7 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.075
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (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 4/50/00.	4500022.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500022.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500022.cif
26741	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500013, 4500014, 4500015, 4500016, 4500017, 4500018, 4500019, 4500020, 4500021, 4500022, 4500023 via cif-deposit CGI script.	4500022.cif