Crystallography Open Database

Information card for entry 2312483

Preview

Coordinates	2312483.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate
Formula	C12 H16 N2 O4
Calculated formula	C12 H16 N2 O4
Title of publication	Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.
Authors of publication	González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	6
a	11.1312 ± 0.0013 Å
b	11.1312 ± 0.0013 Å
c	10.894 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1349.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
291770 (current)	2024-05-08	cif/ Adding structures of 2312483, 2312484 via cif-deposit CGI script.	2312483.cif