Crystallography Open Database

Information card for entry 4115699

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Coordinates	4115699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H128 I2 N9 O10
Calculated formula	C134 H128 I2 N9 O10
Title of publication	A Rotaxane Exciplex
Authors of publication	Mark J. MacLachlan; Aimee Rose; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9180 - 9181
a	12.075 ± 0.0008 Å
b	23.072 ± 0.0014 Å
c	23.819 ± 0.0015 Å
α	71.055 ± 0.001°
β	86.89 ± 0.001°
γ	80.394 ± 0.001°
Cell volume	6188.4 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.3422
Weighted residual factors for all reflections included in the refinement	0.3701
Goodness-of-fit parameter for all reflections included in the refinement	1.553
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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