Crystallography Open Database

Information card for entry 4126308

Preview

Coordinates	4126308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C260 H180 As8 F48 Fe4 N28
Calculated formula	C260 H174 As6.2 F36.4 Fe4 N28
Title of publication	Design Principles for the Optimization of Guest Binding in Aromatic-Paneled Fe(II)4L6 Cages.
Authors of publication	Ronson, Tanya K.; Meng, Wenjing; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	28
Pages of publication	9698 - 9707
a	24.8124 ± 0.0004 Å
b	24.8124 ± 0.0004 Å
c	47.889 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	29483.1 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1463
Residual factor for significantly intense reflections	0.1212
Weighted residual factors for significantly intense reflections	0.3341
Weighted residual factors for all reflections included in the refinement	0.3575
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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