Crystallography Open Database

Information card for entry 4117699

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Coordinates	4117699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C178 H177 F48 Fe4 N29 O9 P8
Calculated formula	C148 H112 F30 Fe4 N24 O4 P5
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	34.078 ± 0.007 Å
b	31.506 ± 0.006 Å
c	20.33 ± 0.004 Å
α	90°
β	104.03 ± 0.03°
γ	90°
Cell volume	21176 ± 8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1211
Residual factor for significantly intense reflections	0.1078
Weighted residual factors for significantly intense reflections	0.2635
Weighted residual factors for all reflections included in the refinement	0.2733
Goodness-of-fit parameter for all reflections included in the refinement	1.402
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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