Crystallography Open Database

Information card for entry 2204620

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Structure parameters

Chemical name	2-Acetamido-4,5-dinitrotoluene
Formula	C9 H9 N3 O5
Calculated formula	C9 H9 N3 O5
SMILES	c1(c(cc(c(c1)NC(=O)C)C)N(=O)=O)N(=O)=O
Title of publication	2-Acetamido-4,5-dinitrotoluene: a test molecule for the CCDC `Blind Structure Prediction Test, 2004'
Authors of publication	Watkin, David J.; Motherwell, W. D. S.; Copper, Richard I.; Pantos, Stefan
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2295 - o2297
a	12.5693 ± 0.0004 Å
b	4.8531 ± 0.0001 Å
c	17.2663 ± 0.0005 Å
α	90°
β	99.1624 ± 0.0015°
γ	90°
Cell volume	1039.81 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections	0.0953
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.0014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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