Crystallography Open Database

Information card for entry 7103284

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Structure parameters

Formula	C89 H88 B2 F12 N2 O14
Calculated formula	C89 H88 B2 F12 N2 O14
Title of publication	Boron-based rotaxanes by multicomponent self-assembly.
Authors of publication	Christinat, Nicolas; Scopelliti, Rosario; Severin, Kay
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	31
Pages of publication	3660 - 3662
a	13.4013 ± 0.0009 Å
b	14.5562 ± 0.001 Å
c	22.3107 ± 0.0017 Å
α	96.487 ± 0.006°
β	107.062 ± 0.006°
γ	92.798 ± 0.006°
Cell volume	4118.6 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3203
Residual factor for significantly intense reflections	0.1543
Weighted residual factors for significantly intense reflections	0.3282
Weighted residual factors for all reflections included in the refinement	0.4318
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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