Crystallography Open Database

Information card for entry 2238889

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Structure parameters

Chemical name	2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tricarboxybenzoate monohydrate
Formula	C24 H20 N2 O9
Calculated formula	C24 H20 N2 O9
SMILES	O=C(O)c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-].O.[nH+]1c(ccc2ccc3ccc(nc3c12)C)C
Title of publication	2,9-Dimethyl-1,10-phenanthrolin-1-ium 2,4,5-tricarboxybenzoate monohydrate
Authors of publication	Zhong, Kai-Long
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1782 - o1783
a	7.1135 ± 0.0008 Å
b	19.4512 ± 0.0011 Å
c	30.8 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4261.7 ± 0.6 Å³
Cell temperature	223.15 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1489
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2192
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238889.cif
176798	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.	2238889.cif
92256	2014-01-12	cif/ Adding structures of 2238889 via cif-deposit CGI script.	2238889.cif