Crystallography Open Database

Information card for entry 7220769

7220768 << 7220769 >> 7220770

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Structure parameters

Formula	C24 H54 Cl6 N6 O24
Calculated formula	C24 H54 Cl6 N6 O24
Title of publication	Temperature-induced reversible structural phase transition of 1,4-dimethyl-1,4-diazabicyclo[2.2.2]octane bis(perchlorate)
Authors of publication	chen, lizhuang; Cao, Xing-Xing; Huang, Deng-Deng; Pan, Qi-Jian
Journal of publication	RSC Adv.
Year of publication	2015
a	13.365 ± 0.003 Å
b	15.24 ± 0.003 Å
c	20.431 ± 0.004 Å
α	90°
β	90.719 ± 0.002°
γ	90°
Cell volume	4161.1 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7220769.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220769.cif
139212	2015-06-14	cif/ Adding structures of 7220768, 7220769, 7220770 via cif-deposit CGI script.	7220769.cif