Crystallography Open Database

Information card for entry 2023203

2023202 << 2023203 >> 2023204

Preview

Coordinates	2023203.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Amino-3,5-difluorobenzonitrile
Formula	C7 H4 F2 N2
Calculated formula	C7 H4 F2 N2
SMILES	Fc1c(N)c(F)cc(c1)C#N
Title of publication	Synthesis, molecular and crystal structures of 4-amino-3,5-difluorobenzonitrile, ethyl 4-amino-3,5-difluorobenzoate, and diethyl 4,4′-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
Authors of publication	Novikov, Egor M.; Guillen Campos, Jesus; Read de Alaniz, Javier; Fonari, Marina S.; Timofeeva, Tatiana V.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	8
a	3.7283 ± 0.0004 Å
b	10.5275 ± 0.0012 Å
c	16.9073 ± 0.0019 Å
α	90°
β	94.604 ± 0.002°
γ	90°
Cell volume	661.46 ± 0.13 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.0578
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293488 (current)	2024-07-20	cif/ Adding structures of 2023203, 2023204, 2023205 via cif-deposit CGI script.	2023203.cif