Crystallography Open Database

Information card for entry 8107600

Preview

Coordinates	8107600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O8
Calculated formula	C17 H16 N2 O8
SMILES	O(c1c(cccc1)C(=O)N)CC.O=N(=O)c1c(c(ccc1)C(=O)O)C(=O)O
Title of publication	The crystal structure of 3-nitrobenzene-1,2-dicarboxylic acid–2-ethoxybenzamide (1/1), C17H16N2O8
Authors of publication	Lin, Shu-Ting; Huang, Shen-Yang; Zou, Jing; Jiang, Cheng-Jun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	919 - 921
a	7.0825 ± 0.0004 Å
b	15.6168 ± 0.0009 Å
c	15.1086 ± 0.0009 Å
α	90°
β	93.383 ± 0.001°
γ	90°
Cell volume	1668.19 ± 0.17 Å³
Cell temperature	170 K
Ambient diffraction temperature	170.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
286902 (current)	2023-10-11	cif/ Adding structures of 8107600 via cif-deposit CGI script.	8107600.cif