Crystallography Open Database

Information card for entry 2023205

2023204 << 2023205 >> 2023206

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Coordinates	2023205.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Diethyl 4,4'-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
Formula	C18 H14 F4 N2 O4
Calculated formula	C18 H14 F4 N2 O4
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	4.6106 ± 0.0017 Å
b	8.839 ± 0.003 Å
c	10.969 ± 0.004 Å
α	99.33 ± 0.008°
β	99.431 ± 0.008°
γ	96.442 ± 0.007°
Cell volume	430.7 ± 0.3 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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

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