Crystallography Open Database

Information card for entry 7241007

Preview

Coordinates	7241007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 I2 N2 O4
Calculated formula	C22 H24 I2 N2 O4
SMILES	Ic1cc2C(=O)Nc3ccc(I)cc3C(=O)Nc2cc1.O1CCCC1.O1CCCC1
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	20.3062 ± 0.0006 Å
b	10.4583 ± 0.0003 Å
c	11.1201 ± 0.0004 Å
α	90°
β	102.196 ± 0.003°
γ	90°
Cell volume	2308.26 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
254849 (current)	2020-08-06	cif/ Adding structures of 7241006, 7241007, 7241008, 7241009 via cif-deposit CGI script.	7241007.cif