Crystallography Open Database

Information card for entry 8105121

Preview

Coordinates	8105121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 N O6
Calculated formula	C8 H5 N O6
Title of publication	The crystal structure of 2-nitroisophthalic acid, C8H5NO6
Authors of publication	Li, Shu-Jing; Li, Ke; Li, Yi-Wen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	399 - 400
a	5.4755 ± 0.0012 Å
b	14.377 ± 0.003 Å
c	11.143 ± 0.003 Å
α	90°
β	99.096 ± 0.009°
γ	90°
Cell volume	866.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 K
Number of distinct elements	4
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	0.076
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.0472
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8105121.html