Crystallography Open Database

Information card for entry 4500021

Preview

Coordinates	4500021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N6 O
Calculated formula	C14 H14 N6 O
SMILES	n1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N.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	9.31 ± 0.001 Å
b	9.719 ± 0.001 Å
c	15.859 ± 0.002 Å
α	96.589 ± 0.002°
β	99.854 ± 0.002°
γ	111.024 ± 0.003°
Cell volume	1295.3 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4500021.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500021.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500021.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.	4500021.cif