Crystallography Open Database

Information card for entry 2022722

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Preview

Coordinates	2022722.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-{<i>N</i>-[Amino(dimethylamino)methyl]carbamimidoyl}-3-bromobenzenesulfonamide
Formula	C10 H14 Br N5 O2 S
Calculated formula	C10 H14 Br N5 O2 S
Title of publication	Crystal structure and Hirshfeld surface analysis of <i>N</i>-{<i>N</i>-[amino-(di-methyl-amino)-meth-yl]carbamimido-yl}-3-bromo-benzene-sulfonamide.
Authors of publication	Su, Kexin; Luo, Jiangshui; Van Meervelt, Luc
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	367 - 372
a	10.3839 ± 0.0005 Å
b	11.3296 ± 0.0006 Å
c	12.3477 ± 0.0007 Å
α	103.393 ± 0.005°
β	96.38 ± 0.004°
γ	97.934 ± 0.004°
Cell volume	1384.1 ± 0.13 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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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