Crystallography Open Database

Information card for entry 7228134

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Structure parameters

Formula	C18 H16 Cl2 N8 O2
Calculated formula	C18 H16 Cl2 N8 O2
SMILES	Clc1c(Cn2nc(C(=O)[O-])c3ccccc23)ccc(Cl)c1.[nH+]1c(nc(nc1N)N)N
Title of publication	Novel solid forms of lonidamine: crystal structures and physicochemical properties
Authors of publication	Mapp, Lucy K.; Coles, Simon; Aitipamula, Srinivasulu
Journal of publication	CrystEngComm
Year of publication	2017
a	7.0752 ± 0.0004 Å
b	8.175 ± 0.0004 Å
c	16.8057 ± 0.001 Å
α	99.416 ± 0.005°
β	100.168 ± 0.005°
γ	94.778 ± 0.005°
Cell volume	937.56 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228134.cif
195837	2017-04-28	cif/ Adding structures of 7228121, 7228122, 7228123, 7228124, 7228125, 7228126, 7228127, 7228128, 7228129, 7228130, 7228131, 7228132, 7228133, 7228134, 7228135, 7228136, 7228137 via cif-deposit CGI script.	7228134.cif