Crystallography Open Database

Information card for entry 2021917

2021916 << 2021917 >> 2021918

Preview

Coordinates	2021917.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H13 N3 O4
Calculated formula	C13 H13 N3 O4
Title of publication	Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids
Authors of publication	Mishra, Risha; Pallepogu, Raghavaiah
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	32
a	8.881 ± 0.002 Å
b	6.0754 ± 0.0016 Å
c	11.995 ± 0.003 Å
α	90°
β	91.021 ± 0.004°
γ	90°
Cell volume	647.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
246118 (current)	2019-12-26	cif/ Adding structures of 2021914, 2021915, 2021916, 2021917, 2021918 via cif-deposit CGI script.	2021917.cif