Crystallography Open Database

Information card for entry 2022861

2022860 << 2022861 >> 2022862

Preview

Coordinates	2022861.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,6-Dibromo-3,4,5-trimethoxybenzoic acid
Chemical name	2,6-Dibromo-3,4,5-trimethoxybenzoic acid
Formula	C10 H10 Br2 O5
Calculated formula	C10 H10 Br2 O5
Title of publication	2,6-Dibromo-3,4,5-trimethoxybenzoic acid
Authors of publication	Meurer, Florian; Dimova, Tanya; Bodensteiner, Michael; Kolev, Iliyan
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	10
a	11.4047 ± 0.0009 Å
b	7.1107 ± 0.0003 Å
c	16.8997 ± 0.0013 Å
α	90°
β	107.009 ± 0.008°
γ	90°
Cell volume	1310.54 ± 0.16 Å³
Cell temperature	100 ± 0.12 K
Ambient diffraction temperature	100 ± 0.12 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	0.0875
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.0578
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
286351 (current)	2023-09-15	cif/ hkl/ Adding structures of 2022861 via cif-deposit CGI script.	2022861.cif