Crystallography Open Database

Information card for entry 8104552

Preview

Coordinates	8104552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 N2 O5
Calculated formula	C7 H6 N2 O5
Title of publication	The crystal structure of 3-methyl-2,6-dinitrophenol, C7H6N2O5
Authors of publication	Jiayuan, He; Yunzhang, Liu; Kaiyue, Zhang; Lizhen, Chen; Jianlong, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1151 - 1153
a	9.5931 ± 0.0016 Å
b	17.332 ± 0.003 Å
c	9.8989 ± 0.0014 Å
α	90°
β	94.902 ± 0.005°
γ	90°
Cell volume	1639.8 ± 0.5 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.1109
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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