Crystallography Open Database

Information card for entry 7241008

Preview

Structure parameters

Formula	C18 H16 F2 N2 O3
Calculated formula	C18 H16 F2 N2 O3
SMILES	C1(=O)c2c(ccc(c2)F)NC(=O)c2c(ccc(c2)F)N1.C1CCCO1
Title of publication	Influence of halogen size on the supramolecular and energy landscape of the THF solvates of the halogen derivatives of dianthranilide
Authors of publication	Bieszczad, Bartosz; Pawlędzio, Sylwia; Polak, Katarzyna; Antonowicz, Jerzy; Mieczkowski, Adam; Trzybiński, Damian
Journal of publication	CrystEngComm
Year of publication	2020
a	10.6612 ± 0.0003 Å
b	20.509 ± 0.0005 Å
c	14.3063 ± 0.0003 Å
α	90°
β	90.046 ± 0.002°
γ	90°
Cell volume	3128.08 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.07
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241008.cif
254849	2020-08-06	cif/ Adding structures of 7241006, 7241007, 7241008, 7241009 via cif-deposit CGI script.	7241008.cif