Crystallography Open Database

Information card for entry 1549447

Preview

Coordinates	1549447.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DTLM
Formula	C9 H11 N5 O S2
Calculated formula	C9 H11 N5 O S2
SMILES	S=C1Nc2nccnc2C(=S)N1.N(C=O)(C)C
Title of publication	XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N'-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.
Authors of publication	Illán-Cabeza, Nuria A; Peña-Ruiz, Tomás; Moreno-Carretero, Miguel N
Journal of publication	Journal of molecular modeling
Year of publication	2012
Journal volume	18
Journal issue	2
Pages of publication	815 - 824
a	26.673 ± 0.005 Å
b	5.3966 ± 0.0011 Å
c	16.522 ± 0.003 Å
α	90°
β	95.49 ± 0.03°
γ	90°
Cell volume	2367.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0657
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207929 (current)	2018-05-23	cif/ Adding structures of 1549447 via cif-deposit CGI script.	1549447.cif