Crystallography Open Database

Information card for entry 4500458

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Coordinates	4500458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Ba N2 O9
Calculated formula	C14 H18 Ba N2 O9
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	13.02 ± 0.0004 Å
b	4.322 ± 0.0001 Å
c	15.3326 ± 0.0005 Å
α	90°
β	104.74 ± 0.001°
γ	90°
Cell volume	834.41 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0444
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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