Crystallography Open Database

Information card for entry 4509112

Preview

Coordinates	4509112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12.3 Cu1.5 O8.15 P S
Calculated formula	C4 H12 Cu1.5 O8.15 P S
Title of publication	Synthesis of 4-Phosphonobutanesulfonic Acid and Systematic Investigation of Copper Phosphonatobutanesulfonates by High-Throughput Methods
Authors of publication	Sonnauer, Andreas; Feyand, Mark; Stock, Norbert
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	586
a	5.1197 ± 0.0005 Å
b	10.5328 ± 0.001 Å
c	10.8003 ± 0.001 Å
α	108.388 ± 0.011°
β	95.656 ± 0.011°
γ	93.521 ± 0.011°
Cell volume	547.33 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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