Crystallography Open Database

Information card for entry 2010177

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Coordinates	2010177.cif
Original IUCr paper	HTML

Structure parameters

Common name	hexa-aqua-magnesium bis(p-chloro-trans-cinnamate)
Chemical name	hexa-aqua-magnesium bis(4-chloro-(E)-3-phenyl-2-propenoate
Formula	C18 H24 Cl2 Mg O10
Calculated formula	C18 H24 Cl2 Mg O10
SMILES	c1c(Cl)ccc(/C=C/C(=O)[O-])c1.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].C(=O)(/C=C/c1ccc(cc1)Cl)[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	5.779 ± 0.001 Å
b	5.3 ± 0.003 Å
c	35.811 ± 0.005 Å
α	90°
β	95.06 ± 0.02°
γ	90°
Cell volume	1092.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.0996
Weighted residual factors for significantly intense reflections	0.0903
Goodness-of-fit parameter for all reflections	1.094
Goodness-of-fit parameter for significantly intense reflections	1.18
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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