Crystallography Open Database

Information card for entry 8106890

Preview

Coordinates	8106890.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
Formula	C16 H21 N3 O4 S
Calculated formula	C16 H21 N3 O4 S
SMILES	S(=O)(=O)([O-])c1ccc([NH+]=Nc2ccc(N(CC)CC)cc2)cc1.O
Title of publication	Crystal structure of (E)-4-(2-(4-(diethylamino)phenyl)diazen-1-ium-1-yl)benzenesulfonate monohydrate
Authors of publication	Oh, In-Hwan; Park, Seong-Hun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	409 - 410
a	8.402 ± 0.002 Å
b	9.035 ± 0.002 Å
c	11.692 ± 0.003 Å
α	102.382 ± 0.004°
β	109.303 ± 0.004°
γ	97.122 ± 0.004°
Cell volume	799.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0552
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
281763 (current)	2023-03-09	cif/ Adding structures of 8106890 via cif-deposit CGI script.	8106890.cif