Crystallography Open Database

Information card for entry 7224043

Preview

Coordinates	7224043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Cl2 N2 O9
Calculated formula	C6 H16 Cl2 N2 O9
SMILES	C1C[NH+]2CC[NH+]1CC2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors
Authors of publication	Han, Xiang-Bin; Hu, Pan; Shi, Chao; Zhang, Wen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1563
a	13.296 ± 0.01 Å
b	8.069 ± 0.006 Å
c	11.772 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1263 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
177760 (current)	2016-03-05	cif/ Updating files of 7224040, 7224041, 7224042, 7224043 Original log message: Adding full bibliography for 7224040--7224043.cif.	7224043.cif
175197	2016-01-28	cif/ Adding structures of 7224040, 7224041, 7224042, 7224043 via cif-deposit CGI script.	7224043.cif