Crystallography Open Database

Information card for entry 4500013

Preview

Coordinates	4500013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 N6
Calculated formula	C8 H8 N6
SMILES	n1ccc(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	27.3388 ± 0.001 Å
b	7.1786 ± 0.0003 Å
c	19.9614 ± 0.0007 Å
α	90°
β	120.433 ± 0.001°
γ	90°
Cell volume	3377.8 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
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	0.0415
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4500013.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500013.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500013.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.	4500013.cif