Crystallography Open Database

Information card for entry 2234111

Preview

Coordinates	2234111.cif
Original IUCr paper	HTML

Structure parameters

Common name	dihydrochloride fluphenazine dimethanol solvate
Chemical name	1-(2-hydroxyethyl)-4-[3-(2-trifluoromethyl-10<i>H</i>-phenothiazin- 10-yl)propyl]piperazine-1,4-diium dichloride dimethanol disolvate
Formula	C24 H36 Cl2 F3 N3 O3 S
Calculated formula	C24 H36 Cl2 F3 N3 O3 S
SMILES	S1c2ccccc2N(c2cc(ccc12)C(F)(F)F)CCC[NH+]1CC[NH+](CC1)CCO.OC.OC.[Cl-].[Cl-]
Title of publication	Fluphenazine dihydrochloride dimethanol solvate
Authors of publication	Petrus, Joanna; Petrus, Rafał; Czarnik-Matusewicz, Bogusława
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	o1004 - o1005
a	39.76 ± 0.02 Å
b	9.952 ± 0.008 Å
c	7.127 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2820 ± 3 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1095
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2234111.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2234111.cif
55367	2012-05-05	cif/ Adding structures of 2234111 via cif-deposit CGI script.	2234111.cif