Crystallography Open Database

Information card for entry 4115095

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Coordinates	4115095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94.25 H48 N8 O25.6 P2
Calculated formula	C94.28 H48 N8 O25.6 P2
Title of publication	Metal-Switching and Self-Inclusion of Functional Cavitands
Authors of publication	Patrick Amrhein; Alexander Shivanyuk; Darren W. Johnson; Julius Rebek
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	10349 - 10358
a	19.817 ± 0.004 Å
b	29.334 ± 0.006 Å
c	17.757 ± 0.004 Å
α	90°
β	102.94 ± 0.03°
γ	90°
Cell volume	10060 ± 4 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1515
Residual factor for significantly intense reflections	0.1418
Weighted residual factors for significantly intense reflections	0.4085
Weighted residual factors for all reflections included in the refinement	0.4256
Goodness-of-fit parameter for all reflections included in the refinement	2.035
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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