Crystallography Open Database

Information card for entry 4026040

Preview

Coordinates	4026040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H108 Cl N9 O8 S4
Calculated formula	C64 H64 Cl N8 O8 S4
Title of publication	N-Tosylpyrrolidine Calix[4]pyrrole: Synthesis and Ion Binding Studies
Authors of publication	Sung Kuk Kim; Dustin E. Gross; Dong-Gyu Cho; Vincent M. Lynch; Jonathan L. Sessler
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1005 - 1012
a	23.5509 ± 0.0015 Å
b	23.5509 ± 0.0015 Å
c	14.5959 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8095.5 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	109
Hermann-Mauguin space group symbol	I 41 m d
Hall space group symbol	I 4bw -2
Residual factor for all reflections	0.1379
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2295
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
178439 (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 4/02/60.	4026040.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026040.cif
37450	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026040 via cif-deposit CGI script.	4026040.cif