Crystallography Open Database

Information card for entry 8104806

Preview

Coordinates	8104806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-hydroxy-<i>meta</i>-phenylenediamine dihydrochloride
Chemical name	4-hydroxy-<i>meta</i>-phenylenediamine dihydrochloride
Formula	C6 H10 Cl2 N2 O
Calculated formula	C6 H10 Cl2 N2 O
SMILES	[Cl-].[Cl-].Oc1c([NH3+])cc([NH3+])cc1
Title of publication	The crystal structure of 4-hydroxybenzene-1,3-diaminium dichloride, C6H10Cl2N2O
Authors of publication	Muller, Kina; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	281 - 283
a	4.8274 ± 0.0004 Å
b	8.0556 ± 0.0007 Å
c	12.0648 ± 0.001 Å
α	71.237 ± 0.004°
β	78.739 ± 0.004°
γ	72.95 ± 0.004°
Cell volume	422.06 ± 0.06 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0238
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
273806 (current)	2022-03-18	cif/ Adding structures of 8104806 via cif-deposit CGI script.	8104806.cif