Crystallography Open Database

Information card for entry 2244153

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Structure parameters

Chemical name	Bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate
Formula	C30 H38 N4 O6
Calculated formula	C30 H38 N4 O6
SMILES	[NH2+]1CCN(CC1)c1ccc(cc1)OC.[NH2+]1CCN(CC1)c1ccc(cc1)OC.c1(c(cccc1)C(=O)[O-])C(=O)[O-]
Title of publication	Syntheses and crystal structures of 4-(4-methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate and bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate
Authors of publication	Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	9
a	17.8424 ± 0.0004 Å
b	8.8124 ± 0.0002 Å
c	34.9337 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5492.8 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
277424 (current)	2022-08-27	cif/ hkl/ Adding structures of 2244152, 2244153 via cif-deposit CGI script.	2244153.cif 2244153.hkl