Crystallography Open Database

Information card for entry 7241009

Preview

Coordinates	7241009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br2 N2 O3
Calculated formula	C18 H16 Br2 N2 O3
SMILES	Brc1cc2C(=O)Nc3c(C(=O)Nc2cc1)cc(Br)cc3.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	10.77295 ± 0.00012 Å
b	10.79851 ± 0.00009 Å
c	31.7818 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3697.23 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7241009.cif