Crystallography Open Database

Information card for entry 2012584

2012583 << 2012584 >> 2012585

Preview

Structure parameters

Chemical name	Piperazine-1,4-diium–2,4-dinitrophenolate–water (1/2/2)
Formula	C16 H22 N6 O12
Calculated formula	C16 H22 N6 O12
SMILES	C1[NH2+]CC[NH2+]C1.c1([O-])ccc(cc1N(=O)=O)N(=O)=O.O.c1([O-])ccc(cc1N(=O)=O)N(=O)=O.O
Title of publication	Piperazine-1,4-diium–2,4-dinitrophenolate–water (1/2/2)
Authors of publication	Usman, Anwar; Chantrapromma, Suchada; Fun, Hoong-Kun; Poh, Bo-Long; Karalai, Chatchanok
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	o136 - o138
a	12.114 ± 0.0006 Å
b	12.9702 ± 0.0006 Å
c	6.5813 ± 0.0003 Å
α	90°
β	99.646 ± 0.001°
γ	90°
Cell volume	1019.44 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
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	0.07
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.