Crystallography Open Database

Information card for entry 2243742

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Structure parameters

Chemical name	3,14-Diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate
Formula	C22 H56 Cl4 N4 O4
Calculated formula	C22 H56 Cl4 N4 O4
SMILES	C1C[NH2+][C@H]2CCCC[C@@H]2[NH2+][C@@H](CC)CC[NH2+][C@@H]2CCCC[C@H]2[NH2+][C@@H]1CC.O.O.[Cl-].[Cl-].O.O.[Cl-].[Cl-]
Title of publication	Crystal structure of 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate from synchrotron X-ray data
Authors of publication	Moon, Dohyun; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	2
Pages of publication	213 - 216
a	7.655 ± 0.0015 Å
b	23.533 ± 0.005 Å
c	8.313 ± 0.0017 Å
α	90°
β	102.45 ± 0.03°
γ	90°
Cell volume	1462.3 ± 0.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0396
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.61 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261322 (current)	2021-01-30	cif/ hkl/ Adding structures of 2243742 via cif-deposit CGI script.	2243742.cif 2243742.hkl