Crystallography Open Database

Information card for entry 4508205

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Structure parameters

Formula	C10 H16 Cl D7 N2 O7
Calculated formula	C10 H16 Cl D7 N2 O7
SMILES	[Cl-].O=C(O[2H])C[N+]12CC[N+](CC1)(CC(=O)[O-])CC2.O([2H])[2H].O([2H])[2H].O([2H])[2H]
Title of publication	Reversible Phase Transition of 1,4-Diazoniabicyclo[2.2.2]octane-1-acetate-4-acetic Acid Chloride Trihydrate
Authors of publication	Zhang, Yi; Liao, Wei-Qiang; Ye, Heng-Yun; Fu, Da-Wei; Xiong, Ren-Gen
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4025
a	13.907 ± 0.007 Å
b	11.735 ± 0.006 Å
c	17.847 ± 0.009 Å
α	90°
β	103.967 ± 0.008°
γ	90°
Cell volume	2826 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0999
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.3276
Weighted residual factors for all reflections included in the refinement	0.3399
Goodness-of-fit parameter for all reflections included in the refinement	1.379
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508205.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508205.cif
88933	2013-10-09	cif/ Adding structures of 4508205 via cif-deposit CGI script.	4508205.cif