Crystallography Open Database

Information card for entry 1503218

Preview

Coordinates	1503218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H110 Cl2 N O10
Calculated formula	C78 H110 Cl2 N O10
SMILES	O(c1c2cc(OCC(C)C)c(Cc3c(OCC(C)C)cc(c(OCC(C)C)c3)Cc3c(OCC(C)C)cc(c(OC=C(C)C)c3)Cc3cc(OCC(C)C)c(cc3OC=C(C)C)Cc3c(OC=C(C)C)cc(c(OCC(C)C)c3)C2)c1)CC(C)C.ClCCl.CC#N
Title of publication	DIBPillar[n]arenes (n = 5, 6): syntheses, X-ray crystal structures, and complexation with n-octyltriethyl ammonium hexafluorophosphate.
Authors of publication	Han, Chengyou; Ma, Fengying; Zhang, Zibin; Xia, Binyuan; Yu, Yihua; Huang, Feihe
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4360 - 4363
a	55.9475 ± 0.0011 Å
b	44.3294 ± 0.0018 Å
c	12.4822 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	30957.3 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2438
Weighted residual factors for all reflections included in the refinement	0.2582
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1503218.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503218.cif
37099	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503218, 1503219 via cif-deposit CGI script.	1503218.cif