Crystallography Open Database

Information card for entry 8103153

Preview

Coordinates	8103153.cif

Structure parameters

Chemical name	Acridinium chloride monohydrate
Formula	C13 H12 Cl N O
Calculated formula	C13 H12 Cl N O
SMILES	[Cl-].[nH+]1c2ccccc2cc2ccccc12.O
Title of publication	Crystal structure of acridinium chloride monohydrate, [C13H10N]Cl · H2O
Authors of publication	Kwang Ha
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	321
a	5.442 ± 0.002 Å
b	14.935 ± 0.005 Å
c	6.931 ± 0.002 Å
α	90°
β	99.016 ± 0.008°
γ	90°
Cell volume	556.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103153.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103153.cif
29135	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103153 via cif-deposit CGI script.	8103153.cif