Crystallography Open Database

Information card for entry 2227801

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Structure parameters

Chemical name	Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate
Formula	C34 H42 N10 O14
Calculated formula	C34 H42 N10 O14
SMILES	c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[NH2+]1CC[NH2+]CC1.O.c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.O
Title of publication	Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate
Authors of publication	Liu, Ping-xian; Li, Zhi-an; Chen, Dao-yong
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	o2900
a	7.1548 ± 0.0004 Å
b	9.9424 ± 0.0005 Å
c	13.3567 ± 0.0007 Å
α	96.895 ± 0.001°
β	95.201 ± 0.001°
γ	101.439 ± 0.002°
Cell volume	918.11 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mokα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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