Crystallography Open Database

Information card for entry 7130408

Preview

Coordinates	7130408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl I N2 O3
Calculated formula	C14 H12 Cl I N2 O3
SMILES	Ic1cnc(NC(=O)C)cc1.Clc1ccc(C(=O)O)cc1
Title of publication	Evaluating structure-property relationship in a new family of mechanically flexible co-crystals
Authors of publication	Abeysekera, Amila M.; Averkiev, Boris B.; Sinha, Abhijeet Shekhar; Aakeröy, Christer
Journal of publication	Chemical Communications
Year of publication	2022
a	4.35 ± 0.0001 Å
b	11.5717 ± 0.0002 Å
c	15.4381 ± 0.0003 Å
α	78.041 ± 0.002°
β	88.92 ± 0.002°
γ	87.755 ± 0.002°
Cell volume	759.61 ± 0.03 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
276944 (current)	2022-07-27	cif/ Adding structures of 7130407, 7130408, 7130409, 7130410, 7130411, 7130412, 7130413, 7130414, 7130415, 7130416 via cif-deposit CGI script.	7130408.cif