Crystallography Open Database

Information card for entry 8104886

Preview

Coordinates	8104886.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzylthiouronium chloride
Chemical name	benzylthiouronium chloride
Formula	C8 H11 Cl N2 S
Calculated formula	C8 H11 Cl N2 S
SMILES	S(C(=[NH2+])N)Cc1ccccc1.[Cl-]
Title of publication	Crystal structure of benzylthiouronium chloride, C8H11ClN2S
Authors of publication	Maritz, Marius; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	73 - 75
a	11.3126 ± 0.0006 Å
b	8.3567 ± 0.0004 Å
c	20.413 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1929.76 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
274022 (current)	2022-03-28	cif/ Adding structures of 8104886 via cif-deposit CGI script.	8104886.cif