Crystallography Open Database

Information card for entry 4027050

Preview

Coordinates	4027050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H82 F12 N2 O14 P2
Calculated formula	C76 H82 F12 N2 O14 P2
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	12.469 ± 0.003 Å
b	13.495 ± 0.004 Å
c	13.729 ± 0.003 Å
α	61.238 ± 0.011°
β	64.049 ± 0.013°
γ	78.738 ± 0.016°
Cell volume	1820.6 ± 0.8 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	0.0958
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2055
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4027050.cif
81118	2013-04-14	cif/ Adding structures of 4027050 via cif-deposit CGI script.	4027050.cif