Crystallography Open Database

Information card for entry 2010570

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Structure parameters

Common name	none
Chemical name	2,11,13,21,29,31-hexamethyl-5,16,24-triaza-8,19,27-triazoniaheptacyclo- [10.10.6.1^1,3^.1^5,8^.1^10,14^.1^16,19^.1^24,27^]tritriaconta- 1,3(29),6,8(30),10,12,14(31),17,19(32),21,25,27(33)-dodecene tribromide dihydrate
Formula	C33 H43 Br3 N6 O2
Calculated formula	C33 H43 Br3 N6 O2
SMILES	O.c1n2Cc3c(c4Cn5cc[n+](c5)Cc5c(c(C[n+]1cc2)c(c(C[n+]1ccn(c1)Cc(c4C)c3C)c5C)C)C)C.[Br-].[Br-].O.[Br-]
Title of publication	A new tribridged imidazolium cyclophane
Authors of publication	Yuan, Yi; Zhou, Haibing; Jiang, Zhonlin; Yan, Jiaming; Xie, Rugang
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	1
Pages of publication	e34 - e35
a	9.855 ± 0.002 Å
b	17.306 ± 0.003 Å
c	10.607 ± 0.002 Å
α	90°
β	114.29 ± 0.01°
γ	90°
Cell volume	1648.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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