Crystallography Open Database

Information card for entry 1558161

Preview

Coordinates	1558161.cif
Original IUCr paper	HTML

Structure parameters

Common name	Dipropylammonium 4-aminobenzenesulfonate
Chemical name	Dipropylazanium 4-aminobenzenesulfonate
Formula	C12 H22 N2 O3 S
Calculated formula	C12 H22 N2 O3 S
SMILES	c1(ccc(cc1)N)S(=O)(=O)[O-].CCC[NH2+]CCC
Title of publication	Dipropylammonium 4-aminobenzenesulfonate
Authors of publication	Sarr, Bougar; Mbaye, Abdou; Touré, Assane; Diop, Cheikh Abdoul Khadir; Sidibé, Mamadou; Michaud, François
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	5
Pages of publication	x200659
a	10.2564 ± 0.0007 Å
b	6.5369 ± 0.0005 Å
c	10.9683 ± 0.0009 Å
α	90°
β	95.067 ± 0.007°
γ	90°
Cell volume	732.5 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
252491 (current)	2020-05-30	cif/ Adding structures of 1558161 via cif-deposit CGI script.	1558161.cif