Crystallography Open Database

Information card for entry 7153137

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Structure parameters

Formula	C38 H54 F N3 O2
Calculated formula	C38 H54 F N3 O2
SMILES	[F-].O/N=C/c1c2c(cccc2)ccc1.O/N=C/c1c2ccccc2ccc1.[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	17.2054 ± 0.0017 Å
b	8.3014 ± 0.0009 Å
c	23.741 ± 0.002 Å
α	90°
β	96.687 ± 0.004°
γ	90°
Cell volume	3367.8 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153137.cif
180317	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.	7153137.cif
90700	2013-11-18	cif/ Adding structures of 7153136, 7153137 via cif-deposit CGI script.	7153137.cif