Crystallography Open Database

Information card for entry 7249497

Preview

Coordinates	7249497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117.76 H83.26 Ca5 F9 N7.25 O25
Calculated formula	C117.764 H83.26 Ca5 F9 N7.252 O25
Title of publication	Exploring the host–guest interactions of small molecules in UoC-9(Ca)
Authors of publication	Sebastian, Sean S.; Dicke, Finn P.; Ruschewitz, Uwe
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	44
Pages of publication	6361 - 6368
a	31.8875 ± 0.0014 Å
b	16.6009 ± 0.0007 Å
c	28.7479 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	15218 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	46
Hermann-Mauguin space group symbol	I m a 2
Hall space group symbol	I 2 -2a
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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