Crystallography Open Database

Information card for entry 7207517

7207516 << 7207517 >> 7207518

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Structure parameters

Common name	4-hydroxybenzenaminium chloride
Formula	C6 H8 Cl N O
Calculated formula	C6 H8 Cl N O
SMILES	[Cl-].Oc1ccc([NH3+])cc1
Title of publication	Ionized form of acetaminophen with improved compaction properties
Authors of publication	Perumalla, Sathyanarayana Reddy; Shi, Limin; Sun, Changquan Calvin
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	2389
a	6.4919 ± 0.0006 Å
b	6.1159 ± 0.0006 Å
c	16.87 ± 0.0016 Å
α	90°
β	90.032 ± 0.001°
γ	90°
Cell volume	669.8 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0228
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7207517.cif
180406	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75.	7207517.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207517.cif
52018	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207516, 7207517 via cif-deposit CGI script.	7207517.cif