Crystallography Open Database

Information card for entry 7153136

Preview

Coordinates	7153136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 F N3 O6
Calculated formula	C42 H62 F N3 O6
SMILES	[F-].O(c1cc2c(c(c(OC)cc2)/C=N/O)cc1)C.O(c1cc2c(c(/C=N/O)c(OC)cc2)cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Efficient colorimetric and fluorescent detection of fluoride in DMSO-water mixtures with arylaldoximes.
Authors of publication	Rosen, Christian B.; Hansen, Dennis J.; Gothelf, Kurt V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	45
Pages of publication	7916 - 7922
a	8.4365 ± 0.0004 Å
b	19.7096 ± 0.0017 Å
c	11.9702 ± 0.0005 Å
α	90°
β	91.556 ± 0.003°
γ	90°
Cell volume	1989.7 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180317 (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 7/15/31.	7153136.cif
90700	2013-11-18	cif/ Adding structures of 7153136, 7153137 via cif-deposit CGI script.	7153136.cif