Crystallography Open Database

Information card for entry 4027049

Preview

Coordinates	4027049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H96 F24 N4 O16 P4
Calculated formula	C88 H96 F24 N4 O16 P4
Title of publication	Synthesis of Triptycene-Derived Macrotricyclic Host Containing Two Dibenzo-[18]-crown-6 Moieties and Its Complexation with Paraquat Derivatives: Li±Ion-Controlled Binding and Release of the Guests in the Complexes
Authors of publication	Ying Han; Hai-Yan Lu; Qian-Shou Zong; Jia-Bin Guo; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2422 - 2430
a	13.274 ± 0.002 Å
b	16.473 ± 0.003 Å
c	21.939 ± 0.004 Å
α	73.342 ± 0.012°
β	76.401 ± 0.012°
γ	71.387 ± 0.011°
Cell volume	4300.7 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1797
Residual factor for significantly intense reflections	0.1456
Weighted residual factors for significantly intense reflections	0.3436
Weighted residual factors for all reflections included in the refinement	0.3608
Goodness-of-fit parameter for all reflections included in the refinement	2.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027049.cif
81117	2013-04-14	cif/ Adding structures of 4027049 via cif-deposit CGI script.	4027049.cif