Crystallography Open Database

Information card for entry 8106022

Preview

Coordinates	8106022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 N4 S2
Calculated formula	C21 H28 N4 S2
SMILES	S=C([S-])N1CCN(CC1)c1ccccc1.[NH2+]1CCN(CC1)c1ccccc1
Title of publication	Crystal structure of 4-phenylpiperazin-1-ium (4-phenylpiperazin-1-yl)carbothioylsulfanide, [C10H15N2][C11H13N2S2]
Authors of publication	Lo, Kong Mun; Lee, See Mun; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	6
Pages of publication	1329 - 1331
a	16.188 ± 0.0002 Å
b	6.8168 ± 0.0001 Å
c	19.7605 ± 0.0002 Å
α	90°
β	106.412 ± 0.001°
γ	90°
Cell volume	2091.73 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0315
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279101 (current)	2022-11-08	cif/ Adding structures of 8106022 via cif-deposit CGI script.	8106022.cif