Crystallography Open Database

Information card for entry 7125274

Preview

Coordinates	7125274.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PC3-pseudorotaxane-SQUEEZE
Formula	C130 H130 N10
Calculated formula	C130 H130 N10
Title of publication	A high-yield synthesis and acid-base response of phosphate-templated [3]rotaxanes.
Authors of publication	Qiao, Bo; Liu, Yun; Lee, Semin; Pink, Maren; Flood, Amar H.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	94
Pages of publication	13675 - 13678
a	36.9585 ± 0.0019 Å
b	36.9585 ± 0.0019 Å
c	36.9585 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	50483 ± 4 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	3
Space group number	212
Hermann-Mauguin space group symbol	P 43 3 2
Hall space group symbol	P 4acd 2ab 3
Residual factor for all reflections	0.1646
Residual factor for significantly intense reflections	0.1118
Weighted residual factors for significantly intense reflections	0.2719
Weighted residual factors for all reflections included in the refinement	0.295
Goodness-of-fit parameter for all reflections included in the refinement	1.587
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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