Crystallography Open Database

Information card for entry 7028394

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Coordinates	7028394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H45 F25 I21 N5 O5
Calculated formula	C80 H45 F25 I21 N5 O5
Title of publication	Solid state anion-π interactions involving polyhalides.
Authors of publication	Giese, Michael; Albrecht, Markus; Bohnen, Christian; Repenko, Tatjana; Valkonen, Arto; Rissanen, Kari
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	4
Pages of publication	1873 - 1880
a	19.1205 ± 0.0002 Å
b	24.7516 ± 0.0003 Å
c	24.1817 ± 0.0003 Å
α	90°
β	109.884 ± 0.001°
γ	90°
Cell volume	10762 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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