Crystallography Open Database

Information card for entry 2234041

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Structure parameters

Chemical name	9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate
Formula	C22 H17 F4 N O6 S
Calculated formula	C22 H17 F4 N O6 S
SMILES	c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1cc(ccc1)F)C.O.S(=O)(=O)([O-])C(F)(F)F
Title of publication	9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate
Authors of publication	Trzybiński, Damian; Ożóg, Agnieszka; Krzymiński, Karol; Błażejowski, Jerzy
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	o625 - o626
a	9.5144 ± 0.001 Å
b	11.5654 ± 0.0011 Å
c	11.968 ± 0.0012 Å
α	109.975 ± 0.009°
β	97.838 ± 0.008°
γ	113.197 ± 0.009°
Cell volume	1080.2 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1262
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	0.806
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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