Crystallography Open Database

Information card for entry 7116119

Preview

Coordinates	7116119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N O3
Calculated formula	C26 H21 N O3
SMILES	c1(ccc(cc1)/C(=C/C(=C\C(=O)c1ccc(cc1)OC)c1ccccc1)C#N)OC
Title of publication	An improved organic/inorganic solid receptor for colorimetric cyanide-chemosensing in water: towards new mechanism aspects, simplistic use and portability
Authors of publication	Arash Mouradzadegun; Fatemeh Abadast
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15983
a	7.4208 ± 0.0015 Å
b	19.207 ± 0.004 Å
c	29.746 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4239.7 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1727
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	0.724
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116119.cif
129078	2014-12-26	cif/ Adding structures of 7116119 via cif-deposit CGI script.	7116119.cif