Crystallography Open Database

Information card for entry 8104863

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Coordinates	8104863.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,6-dibromo-4-fluoroaniline
Chemical name	2,6-dibromo-4-fluoroaniline
Formula	C6 H4 Br2 F N
Calculated formula	C6 H4 Br2 F N
SMILES	Brc1c(N)c(Br)cc(F)c1
Title of publication	The crystal structure of 2,6-dibromo-4-fluoroaniline, C6H4Br2FN
Authors of publication	Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	475 - 477
a	17.0332 ± 0.0005 Å
b	4.3407 ± 0.0001 Å
c	21.9732 ± 0.0005 Å
α	90°
β	109.691 ± 0.001°
γ	90°
Cell volume	1529.61 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0518
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
273977 (current)	2022-03-25	cif/ Adding structures of 8104863 via cif-deposit CGI script.	8104863.cif