Crystallography Open Database

Information card for entry 4027094

Preview

Coordinates	4027094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N9 O9 S5
Calculated formula	C27 H35 N9 O9 S5
Title of publication	Recognition and Sensing of Biologically Relevant Anions in Alcohol and Mixed Alcohol-Aqueous Solutions Using Charge Neutral Cleft-Like Glycol-Derived Pyridyl-Amidothiourea Receptors
Authors of publication	Rebecca M. Duke; Thomas McCabe; Wolfgang Schmitt; Thorfinnur Gunnlaugsson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3115 - 3126
a	14.495 ± 0.003 Å
b	15.945 ± 0.004 Å
c	17.142 ± 0.004 Å
α	87.527 ± 0.006°
β	68.186 ± 0.004°
γ	81.798 ± 0.006°
Cell volume	3640.4 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (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 4/02/70.	4027094.cif
81162	2013-04-14	cif/ Adding structures of 4027094 via cif-deposit CGI script.	4027094.cif