Crystallography Open Database

Information card for entry 4500018

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Coordinates	4500018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N6 O S
Calculated formula	C10 H14 N6 O S
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	11.7704 ± 0.0001 Å
b	9.0941 ± 0.0001 Å
c	11.8294 ± 0.0001 Å
α	90°
β	97.16 ± 0.001°
γ	90°
Cell volume	1256.36 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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