Crystallography Open Database

Information card for entry 7234938

Preview

Coordinates	7234938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O4
Calculated formula	C13 H12 N2 O4
Title of publication	Monitoring the hydrogen bond net configuration and the dimensionality of aniline and phenyloxamate by adding 1H-pyrazole and isoxazole as substituents for molecular self-recognition
Authors of publication	Oliveira, Willian X. C.; do Pim, Walace D.; Pinheiro, Carlos B.; Journaux, Yves; Julve, Miguel; Pereira, Cynthia L. M.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	17
Pages of publication	2818
a	8.472 ± 0.0011 Å
b	20.459 ± 0.003 Å
c	7.199 ± 0.0016 Å
α	90°
β	96.958 ± 0.016°
γ	90°
Cell volume	1238.6 ± 0.4 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	0.1063
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
223248 (current)	2019-11-05	cif/ Adding structures of 7234936, 7234937, 7234938, 7234939, 7234940 via cif-deposit CGI script.	7234938.cif