Crystallography Open Database

Information card for entry 2229746

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Structure parameters

Chemical name	Cyclohexanaminium 3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate
Formula	C15 H17 Cl4 N O4
Calculated formula	C15 H17 Cl4 N O4
SMILES	Clc1c(C(=O)[O-])c(C(=O)OC)c(Cl)c(Cl)c1Cl.[NH3+]C1CCCCC1
Title of publication	Cyclohexanaminium 3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate
Authors of publication	Li, Jian
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	o842
a	5.9435 ± 0.0004 Å
b	11.3494 ± 0.0012 Å
c	14.3414 ± 0.0015 Å
α	90.755 ± 0.001°
β	97.901 ± 0.001°
γ	101.651 ± 0.002°
Cell volume	937.64 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0874
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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