Crystallography Open Database

Information card for entry 4119057

4119056 << 4119057 >> 4119058

Preview

Coordinates	4119057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H92 Cl6 Cs F N4 O11
Calculated formula	C79 H85 Cs F N4 O10
SMILES	[Cs]1234[O]5c6c7Cc8cccc9c8OCCOc8ccc(C%10(c%11[nH]c(C(c%12[nH]c(C(c%13[nH]c(C(c%14[nH]c%10cc%14)(C)C)cc%13)(C)c%10ccc(OCCOc%13c(cccc%13Cc6ccc7)Cc6c([O]4CC[O]3CC[O]2CC[O]1CC5)c(ccc6)C9)cc%10)cc%12)(C)C)cc%11)C)cc8.[F-].OC
Title of publication	KF and CsF Recognition and Extraction by a Calix[4]crown-5 Strapped Calix[4]pyrrole Multitopic Receptor
Authors of publication	Sung Kuk Kim; Vincent M. Lynch; Neil J. Young; Benjamin P. Hay; Chang-Hee Lee; Jong Seung Kim; Bruce A. Moyer; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20837 - 20843
a	20.693 ± 0.0013 Å
b	26.3422 ± 0.0016 Å
c	28.8106 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	15704.6 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1695
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.255
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178961 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/90.	4119057.cif
76631	2013-03-20	cif/ Adding structures of 4119057 via cif-deposit CGI script.	4119057.cif