Crystallography Open Database

Information card for entry 7118203

Preview

Coordinates	7118203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H110 F12 N8 O18 P2
Calculated formula	C96 H110 F12 N8 O18 P2
SMILES	c12c(cccc2)C2(c3c4C1(C)c1c2cc2OCCOCCOCCOc5c(OCCOCCOCCOc2c1)cc1C2(c6cc7OCCOCCOCCOc(c(OCCOCCOCCOc7cc6C(c6c2cccc6)(C)c1c5)c3)c4)C)C.[P](F)(F)(F)(F)(F)[F-].[nH+]1ccc(c2ccncc2)cc1.N#CC.N#CC.O.[P](F)(F)(F)(F)(F)[F-].[nH+]1ccc(c2ccncc2)cc1.N#CC.N#CC.O
Title of publication	Acid/base controllable complexation of a triptycene-derived macrotricyclic host and protonated 4,4'-bipyridinium/pyridinium salts.
Authors of publication	Han, Ying; Meng, Zheng; Chen, Chuan-Feng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	3
Pages of publication	590 - 593
a	12.01 ± 0.002 Å
b	13.437 ± 0.003 Å
c	16.32 ± 0.003 Å
α	106.161 ± 0.003°
β	102.667 ± 0.003°
γ	98.007 ± 0.001°
Cell volume	2411 ± 0.8 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171854 (current)	2016-01-01	cif/ Adding structures of 7118203, 7118204, 7118205, 7118206 via cif-deposit CGI script.	7118203.cif