Crystallography Open Database

Information card for entry 1507567

Preview

Coordinates	1507567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H74 F6 N O10 P
Calculated formula	C55 H74 F6 N O10 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O(C)c1cc2c(OC)cc1Cc1cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(C2)cc5OC)cc4OC)cc3OC)cc1OC.[NH2+](CC)CCCCCCCC
Title of publication	Complexation between Pillar[5]arenes and a Secondary Ammonium Salt.
Authors of publication	Han, Chengyou; Yu, Guocan; Zheng, Bo; Huang, Feihe
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	7
Pages of publication	1712 - 1715
a	12.8363 ± 0.0003 Å
b	19.8364 ± 0.0005 Å
c	21.0723 ± 0.0006 Å
α	90°
β	96.788 ± 0.003°
γ	90°
Cell volume	5327.9 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507567.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507567.cif
57524	2012-05-18	cif/ Adding structures of 1507567 via cif-deposit CGI script.	1507567.cif