Crystallography Open Database

Information card for entry 2206785

2206784 << 2206785 >> 2206786

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Coordinates	2206785.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(4-Nitrophenoxy)acetyl]-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazolin-2-yl)urea dimethylformamide solvate
Formula	C14 H16 N6 O6 S2
Calculated formula	C14 H16 N6 O6 S2
SMILES	c1(ccc(cc1)OCC(=O)NC(=O)NC1=NNC(=S)S1)N(=O)=O.CN(C)C=O
Title of publication	1-[(4-Nitrophenoxy)acetyl]-3-(5-thioxo-4,5-dihydro-1,3,4-thiadiazolin-2-yl)urea dimethylformamide solvate
Authors of publication	Song, Xin-Jian; Tan, Xiao-Hong; Li, Yao-Hua; Zhang, Zheng-Wen; Wang, Yan-Gang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o3066 - o3068
a	7.9981 ± 0.0012 Å
b	11.3139 ± 0.0016 Å
c	12.0232 ± 0.0017 Å
α	68.893 ± 0.002°
β	70.744 ± 0.002°
γ	70.897 ± 0.002°
Cell volume	931 ± 0.2 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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