Crystallography Open Database

Information card for entry 7248230

Preview

Coordinates	7248230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N4 O
Calculated formula	C13 H16 N4 O
SMILES	n1(cncc1)CCCNC(=O)Nc1ccccc1
Title of publication	Consequences of twisting of the flexible arms of imidazole-derived urea in zinc-dicarboxylate coordination polymers
Authors of publication	Verma, Satyendra; Brahma, Rinki; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	14
Pages of publication	1976 - 1985
a	8.5917 ± 0.0006 Å
b	9.9828 ± 0.0006 Å
c	15.1695 ± 0.001 Å
α	90°
β	92.225 ± 0.002°
γ	90°
Cell volume	1300.1 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
290894 (current)	2024-04-05	cif/ Updating files of 7248228, 7248229, 7248230, 7248231 Original log message: Adding full bibliography for 7248228--7248231.cif.	7248230.cif
289969	2024-02-28	cif/ Adding structures of 7248228, 7248229, 7248230, 7248231 via cif-deposit CGI script.	7248230.cif