Crystallography Open Database

Information card for entry 2240828

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Structure parameters

Common name	cis-<i>anti</i>-cis-dicyclohexane-18-crown-6 bis(acetonitrile) solvate
Chemical name	<i>cis</i>-<i>anti</i>-<i>cis</i>-2,5,8,15,18,21-Hexaoxatricyclo[20.4.0.0^9,14^]hexacosane acetonitrile disolvate
Formula	C24 H42 N2 O6
Calculated formula	C24 H42 N2 O6
SMILES	C1COCCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@H]2CCCC[C@H]2O1.N#CC.N#CC
Title of publication	Crystal structure of <i>cis</i>-<i>anti</i>-<i>cis</i>-dicyclohexane-18-crown-6 acetonitrile disolvate
Authors of publication	Nazarenko, Alexander
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	o472 - o473
a	6.9428 ± 0.0004 Å
b	9.5286 ± 0.0005 Å
c	9.8927 ± 0.0006 Å
α	80.415 ± 0.002°
β	81.697 ± 0.002°
γ	80.927 ± 0.002°
Cell volume	632.53 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240828.cif 2240828.hkl
139196	2015-06-14	cif/ hkl/ Adding structures of 2240828 via cif-deposit CGI script.	2240828.cif 2240828.hkl