Crystallography Open Database

Information card for entry 7249494

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Coordinates	7249494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H63 Ca5 F9 O25
Calculated formula	C95 H63 Ca5 F9 O25
Title of publication	Exploring the Host-Guest Interactions of Small Molecules in UoC 9(Ca)
Authors of publication	Ruschewitz, Uwe; Sebastian, Sean; Dicke, Finn P.
Journal of publication	CrystEngComm
Year of publication	2024
a	31.6409 ± 0.0019 Å
b	16.5291 ± 0.0009 Å
c	28.7463 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	15034.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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