Crystallography Open Database

Information card for entry 4500437

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Coordinates	4500437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Ba O6
Calculated formula	C14 H14 Ba O6
Title of publication	Systematic Data Set for Structure−Property Investigations: Solubility and Solid-State Structure of Alkaline Earth Metal Salts of Benzoates
Authors of publication	Arlin, Jean-Baptiste; Florence, Alastair J.; Johnston, Andrea; Kennedy, Alan R.; Miller, Gary J.; Patterson, Kirsty
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	1318
a	7.598 ± 0.0003 Å
b	12.9258 ± 0.0005 Å
c	30.7127 ± 0.0014 Å
α	90°
β	94.956 ± 0.002°
γ	90°
Cell volume	3005 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0573
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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