Crystallography Open Database

Information card for entry 4026039

Preview

Coordinates	4026039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76.5 H101 Cl N12 O12 S4
Calculated formula	C35 H43 N5 O5 S2
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	11.4296 ± 0.0006 Å
b	12.6286 ± 0.0006 Å
c	15.0391 ± 0.0009 Å
α	105.039 ± 0.001°
β	90.962 ± 0.001°
γ	107.601 ± 0.001°
Cell volume	1987.52 ± 0.18 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026039.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026039.cif
37449	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026039 via cif-deposit CGI script.	4026039.cif