Crystallography Open Database

Information card for entry 4027048

Preview

Coordinates	4027048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H107 F24 N5 O12 P4
Calculated formula	C94 H107 F24 N5 O12 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	28.868 ± 0.006 Å
b	16.245 ± 0.003 Å
c	48.477 ± 0.01 Å
α	90°
β	106.04 ± 0.03°
γ	90°
Cell volume	21849 ± 8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1843
Residual factor for significantly intense reflections	0.1362
Weighted residual factors for significantly intense reflections	0.3203
Weighted residual factors for all reflections included in the refinement	0.3434
Goodness-of-fit parameter for all reflections included in the refinement	1.631
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.	4027048.cif
81116	2013-04-14	cif/ Adding structures of 4027048 via cif-deposit CGI script.	4027048.cif