Crystallography Open Database

Information card for entry 4117697

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Coordinates	4117697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H99 F12 Fe2 N27 O12 S4
Calculated formula	C90 H72 Fe2 N18
Title of publication	Subcomponent Self-Assembly and Guest-Binding Properties of Face-Capped Fe4L48+ Capsules
Authors of publication	Rana A. Bilbeisi; Jack K. Clegg; Noémie Elgrishi; Xavier de Hatten; Marc Devillard; Boris Breiner; Prasenjit Mal; Jonathan R. Nitschke
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5110 - 5119
a	23.58 ± 0.001 Å
b	18.0061 ± 0.0007 Å
c	24.9071 ± 0.001 Å
α	90°
β	102.965 ± 0.002°
γ	90°
Cell volume	10305.6 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2304
Residual factor for significantly intense reflections	0.1318
Weighted residual factors for significantly intense reflections	0.3254
Weighted residual factors for all reflections included in the refinement	0.3715
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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