Crystallography Open Database

Information card for entry 7217709

Preview

Structure parameters

Formula	C14 H20 Cl2 N4 O8
Calculated formula	C14 H20 Cl2 N4 O8
SMILES	c1ncc(cc1)C[NH2+]CC[NH2+]Cc1cnccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Supramolecular architectures and luminescent properties of salts containing flexible bis(pyridyl) cations with aliphatic diamine spacer: Effects of inorganic anions, alkalinity and conformation of the bis(pyridyl) cations
Authors of publication	Liu, Tong-Peng; Huo, Li-Hua; Deng, Zhao-Peng; Zhao, Hui; Gao, Shan
Journal of publication	RSC Advances
Year of publication	2014
a	9.7044 ± 0.0019 Å
b	8.7674 ± 0.0018 Å
c	11.111 ± 0.002 Å
α	90°
β	107.31 ± 0.03°
γ	90°
Cell volume	902.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0898
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.2042
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217709.cif
180508	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217709.cif
121908	2014-08-13	cif/ Adding structures of 7217703, 7217704, 7217705, 7217706, 7217707, 7217708, 7217709, 7217710, 7217711, 7217712, 7217713, 7217714, 7217715, 7217716, 7217717, 7217718 via cif-deposit CGI script.	7217709.cif