Crystallography Open Database

Information card for entry 2010176

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Preview

Coordinates	2010176.cif
Original IUCr paper	HTML

Structure parameters

Common name	Sodium p-chloro-trans-cinnamate monohydrate
Chemical name	sodium 4-chloro-(E)-3-phenyl-2-propenoate monohydrate
Formula	C9 H8 Cl Na O3
Calculated formula	C9 H8 Cl Na O3
SMILES	[Na+].Clc1ccc(/C=C/C(=O)[O-])cc1.O
Title of publication	Monohydrate sodium and hexaaquamagnesium <i>p</i>-chloro-<i>trans</i>-cinnamates
Authors of publication	Kariuki, B.M.; Valim, J.B.; Jones, W.; King, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1994
Journal volume	50
Journal issue	11
Pages of publication	1665 - 1667
a	6.2368 ± 0.001 Å
b	7.3286 ± 0.001 Å
c	21.438 ± 0.003 Å
α	95.834 ± 0.01°
β	97.413 ± 0.01°
γ	89.533 ± 0.01°
Cell volume	966.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0865
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.1327
Weighted residual factors for significantly intense reflections	0.111
Goodness-of-fit parameter for all reflections	1.012
Goodness-of-fit parameter for significantly intense reflections	1.203
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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