Crystallography Open Database

Information card for entry 4118835

Preview

Coordinates	4118835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H54 As0.7 F6 Fe N O8 P0.3
Calculated formula	C43 H54 As0.7 F6 Fe N O8 P0.3
Title of publication	Thermally-Induced Phase Transition of Pseudorotaxane Crystals: Changes in Conformation and Interaction of the Molecules and Optical Properties of the Crystals
Authors of publication	Masaki Horie; Yuji Suzaki; Daisuke Hashizume; Tomoko Abe; Tiendi Wu; Takafumi Sassa; Takuya Hosokai; Kohtaro Osakada
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17932 - 17944
a	10.1942 ± 0.0012 Å
b	11.1306 ± 0.0015 Å
c	19.424 ± 0.002 Å
α	86.904 ± 0.004°
β	77.795 ± 0.004°
γ	88.815 ± 0.005°
Cell volume	2150.9 ± 0.4 Å³
Cell temperature	113.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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