Crystallography Open Database

Information card for entry 7104311

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Coordinates	7104311.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	resorcin(4)arene capsule
Formula	C178 H239 N18 O56.5
Calculated formula	C178 H230.966 N18 O56.449
Title of publication	A self-assembled chiral capsule with polar interior.
Authors of publication	Kuberski, Bogumił; Szumna, Agnieszka
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	15
Pages of publication	1959 - 1961
a	30.0262 ± 0.0011 Å
b	18.6448 ± 0.0006 Å
c	33.9434 ± 0.0009 Å
α	90°
β	103.348 ± 0.003°
γ	90°
Cell volume	18489.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1894
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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