Crystallography Open Database

Information card for entry 2021918

2021917 << 2021918 >> 2021919

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Coordinates	2021918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N4 O6
Calculated formula	C13 H12 N4 O6
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	11.9565 ± 0.001 Å
b	5.7973 ± 0.0005 Å
c	20.2355 ± 0.0016 Å
α	90°
β	96.805 ± 0.001°
γ	90°
Cell volume	1392.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0463
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	2021918.cif