Crystallography Open Database

Information card for entry 4022879

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Structure parameters

Formula	C94 H106 F12 N8 O16 P2
Calculated formula	C94 H106 F12 N8 O16 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3C4(c5c6C(c3cc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1C3(c7c(C(c1c2)(c1c3cccc1)C)cc1OCCOCCOCCOc(c6)c(OCCOCCOCCOc1c7)c5)C)(c1c4cccc1)C)C.[n+]12cccc3ccc4ccc[n+](c4c13)CC2.N#CC.CC#N.CC#N.N#CC.CC#N.CC#N
Title of publication	Complexation of Triptycene-Based Cylindrical Macrotricyclic Polyether toward Diquaternary Salts: Ion-Controlled Binding and Release of the Guests
Authors of publication	Tao Han; Qian-Shou Zong; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	3108 - 3111
a	17.996 ± 0.003 Å
b	18.364 ± 0.003 Å
c	28.784 ± 0.003 Å
α	90°
β	91.452 ± 0.007°
γ	90°
Cell volume	9509 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1534
Residual factor for significantly intense reflections	0.1259
Weighted residual factors for significantly intense reflections	0.3263
Weighted residual factors for all reflections included in the refinement	0.3444
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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