Crystallography Open Database

Information card for entry 4117629

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Coordinates	4117629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 F6 Mg N2 O6
Calculated formula	C29 H20 F6 Mg N2 O6
Title of publication	Insight into the SBU Condensation in Mg Coordination and Supramolecular Frameworks: A Combined Experimental and Theoretical Study
Authors of publication	Ana E. Platero-Prats; Víctor A. de la Peña-O'Shea; Davide M. Proserpio; Natalia Snejko; Enrique Gutiérrez-Puebla; Ángeles Monge
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4762 - 4771
a	9.3105 ± 0.0003 Å
b	26.894 ± 0.0008 Å
c	11.2146 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2808.1 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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