Crystallography Open Database

Information card for entry 2013006

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Structure parameters

Common name	cis-transoid-cis dicyclohexano-18-crown-6
Chemical name	cis-transoid-cis 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,14^]hexacosane
Formula	C20 H36 O6
Calculated formula	C20 H36 O6
SMILES	O1CCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@@H]2[C@H](OCC1)CCCC2
Title of publication	A new polymorph of <i>cis</i>–<i>transoid</i>–<i>cis</i>-dicyclohexano-18-crown-6
Authors of publication	Kravtsov, Victor Ch.; Fonari, Marina S.; Zaworotko, Michael J.; Lipkowski, Janusz
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	o683 - o684
a	9.7563 ± 0.0003 Å
b	28.5733 ± 0.001 Å
c	7.2263 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2014.47 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.133
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.895
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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