Crystallography Open Database

Information card for entry 7150967

Preview

Coordinates	7150967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N9 O9 S5
Calculated formula	C27 H35 N9 O9 S5
Title of publication	Colorimetric sensing of anions in aqueous solution using a charge neutral, cleft-like, amidothiourea receptor: tilting the balance between hydrogen bonding and deprotonation in anion recognition
Authors of publication	Duke, Rebecca M.; O'Brien, John E.; McCabe, Thomas; Gunnlaugsson, Thorfinnur
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	22
Pages of publication	4089 - 4092
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
180295 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/09.	7150967.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150967.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150967.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150967.cif