Crystallography Open Database

Information card for entry 2243906

Preview

Coordinates	2243906.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Fluoro-<i>N</i>-(3-fluoropyridine-2-carbonyl)pyridine-2-carboxamide
Formula	C12 H7 F2 N3 O2
Calculated formula	C12 H7 F2 N3 O2
SMILES	c1(c(F)cccn1)C(=O)NC(=O)c1c(cccn1)F
Title of publication	Crystal structures of three <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential ligands for supramolecular chemistry
Authors of publication	Xu, Xiaowen; Hoogenboom, Richard; Van Hecke, Kristof
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	9
a	6.7062 ± 0.0003 Å
b	14.119 ± 0.0005 Å
c	11.2074 ± 0.0005 Å
α	90°
β	97.14 ± 0.004°
γ	90°
Cell volume	1052.94 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
268201 (current)	2021-08-25	cif/ Adding structures of 2243904, 2243905, 2243906 via cif-deposit CGI script.	2243906.cif