Crystallography Open Database

Information card for entry 4500016

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Structure parameters

Formula	C8 H8 N6
Calculated formula	C8 H8 N6
SMILES	c1ccc(cn1)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	6.8585 ± 0.0002 Å
b	13.2958 ± 0.0004 Å
c	18.505 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1687.46 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4500016.cif
179531	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.	4500016.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500016.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500016.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.	4500016.cif