Crystallography Open Database

Information card for entry 4500019

Preview

Coordinates	4500019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 N6
Calculated formula	C14 H12 N6
SMILES	c1cc(ccn1)c1ccc(cc1)c1nc(nc(n1)N)N
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	9.5053 ± 0.0005 Å
b	14.2146 ± 0.0007 Å
c	19.4909 ± 0.0009 Å
α	98.831 ± 0.002°
β	94.263 ± 0.002°
γ	104.765 ± 0.002°
Cell volume	2498.5 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1876
Weighted residual factors for all reflections included in the refinement	0.205
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4500019.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500019.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500019.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.	4500019.cif