Crystallography Open Database

Information card for entry 2023117

2023116 << 2023117 >> 2023118

Preview

Coordinates	2023117.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(6-Amino-5-nitronaphthalen-2-yl)ethanone
Formula	C12 H10 N2 O3
Calculated formula	C12 H10 N2 O3
Title of publication	Crystal structure characterization, Hirshfeld surface analysis, and DFT calculation studies of 1-(6-amino-5-nitronaphthalen-2-yl)ethanone
Authors of publication	Shi, Xin-Wei; Bai, Ming-sheng; Zheng, Shao-Jun; Lu, Qiang-Qiang; Li, Gen; Zhou, Ya-Fu
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
a	8.1208 ± 0.0013 Å
b	8.2262 ± 0.0014 Å
c	9.5944 ± 0.0015 Å
α	73.338 ± 0.004°
β	72.167 ± 0.004°
γ	62.966 ± 0.004°
Cell volume	535.19 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
291491 (current)	2024-05-04	cif/ Adding structures of 2023117 via cif-deposit CGI script.	2023117.cif