Crystallography Open Database

Information card for entry 4028639

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Structure parameters

Formula	C25 H35 Cl N2 O9
Calculated formula	C25 H35 Cl N2 O9
SMILES	Cl(=O)(=O)(=O)[O-].O1c2cc(/C=C/c3cc[n+](cc3)C)ccc2N(C)CCOCCOCCOCCOCC1
Title of publication	Synthesis, Structure, and Characterization of Chromo(fluoro)ionophores with Cation-Triggered Emission Based on N-Methylaza-Crown-Ether Styryl Dyes
Authors of publication	Sergey P. Gromov; Svetlana N. Dmitrieva; Artem I. Vedernikov; Nikolay A. Kurchavov; Lyudmila G. Kuz'mina; Sergey K. Sazonov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Evgeny N. Ushakov
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9834 - 9847
a	8.9466 ± 0.0008 Å
b	10.8772 ± 0.0009 Å
c	13.6319 ± 0.0012 Å
α	85.65 ± 0.005°
β	84.387 ± 0.005°
γ	85.205 ± 0.005°
Cell volume	1312.5 ± 0.2 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 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	0.1807
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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