Crystallography Open Database

Information card for entry 7125273

Preview

Coordinates	7125273.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TBA-C4-[3]Rotaxane
Formula	C180 H200 Cl18 N17 O12 P
Calculated formula	C180 H200 Cl18 N17 O12 P
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	30.3787 ± 0.0016 Å
b	19.6365 ± 0.001 Å
c	32.742 ± 0.003 Å
α	90°
β	109.719 ± 0.0013°
γ	90°
Cell volume	18386 ± 2 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1781
Residual factor for significantly intense reflections	0.1234
Weighted residual factors for significantly intense reflections	0.3704
Weighted residual factors for all reflections included in the refinement	0.4377
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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