Crystallography Open Database

Information card for entry 4511913

4511912 << 4511913 >> 4511914

Preview

Coordinates	4511913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 Cl F N O6 S
Calculated formula	C28 H33 Cl F N O6 S
SMILES	Clc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1.S(=O)(=O)([O-])c1ccc(cc1)C.O
Title of publication	Stable Crystalline Salts of Haloperidol: A Highly Water-Soluble Mesylate Salt
Authors of publication	Rajput, Lalit
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5196
a	20.102 ± 0.003 Å
b	8.0056 ± 0.0012 Å
c	17.761 ± 0.003 Å
α	90°
β	105.577 ± 0.007°
γ	90°
Cell volume	2753.3 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.1267
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511913.cif
124629	2014-10-06	cif/ Updating files of 4511904, 4511905, 4511906, 4511907, 4511908, 4511909, 4511910, 4511911, 4511912, 4511913 Original log message: Adding full bibliography for 4511904--4511913.cif.	4511913.cif
123211	2014-09-07	cif/ Adding structures of 4511904, 4511905, 4511906, 4511907, 4511908, 4511909, 4511910, 4511911, 4511912, 4511913 via cif-deposit CGI script.	4511913.cif