Crystallography Open Database

Information card for entry 2232018

2232017 << 2232018 >> 2232019

Preview

Coordinates	2232018.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride monohydrate
Formula	C27 H33 Cl2 F N2 O2
Calculated formula	C27 H33 Cl2 F N2 O2
SMILES	Fc1ccc(cc1)C(=O)CCC[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1.[Cl-].[Cl-].O
Title of publication	1-Diphenylmethyl-4-[3-(4-fluorobenzoyl)propyl]piperazine-1,4-diium dichloride monohydrate
Authors of publication	Wang, Jing; Wang, Yongli; Yang, Caiqin
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	o2719
a	39.2849 ± 0.0014 Å
b	7.3369 ± 0.0003 Å
c	19.5158 ± 0.0007 Å
α	90°
β	107.773 ± 0.002°
γ	90°
Cell volume	5356.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 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.	2232018.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2232018.cif
29307	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2232018 via cif-deposit CGI script.	2232018.cif