Crystallography Open Database

Information card for entry 7249495

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Coordinates	7249495.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NMP@UoC-9
Formula	C111.835 H90.23666 Ca5 F9 N5.76666 O25.76666
Calculated formula	C111.835 H90.2363 Ca5 F9 N5.767 O25.767
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	32.033 ± 0.006 Å
b	49.659 ± 0.01 Å
c	28.956 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	46061 ± 16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1699
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.257
Weighted residual factors for all reflections included in the refinement	0.3181
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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