Crystallography Open Database

Information card for entry 2233691

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Structure parameters

Chemical name	Propane-1,3-diaminium bis(perchlorate)‒18-crown-6 (1/2)
Formula	C27 H60 Cl2 N2 O20
Calculated formula	C27 H60 Cl2 N2 O20
SMILES	C1COCCOCCOCCOCCOCCO1.[NH3+]CCC[NH3+].[O-]Cl(=O)(=O)=O.C1COCCOCCOCCOCCOCCO1.[O-]Cl(=O)(=O)=O
Title of publication	Propane-1,3-diaminium bis(perchlorate)‒18-crown-6 (1/2)
Authors of publication	Zhao, Min-Min
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o327
a	22.984 ± 0.005 Å
b	9.0055 ± 0.0018 Å
c	21.62 ± 0.004 Å
α	90°
β	113.59 ± 0.03°
γ	90°
Cell volume	4101 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1432
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2159
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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