Crystallography Open Database

Information card for entry 7219023

7219022 << 7219023 >> 7219024

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Coordinates	7219023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H113.2 Cl N O35.6
Calculated formula	C78 H113.2 Cl N O35.6
Title of publication	Encapsulation of secondary and tertiary ammonium salts by resorcinarenes and pyrogallarenes: the effect of size and charge concentration
Authors of publication	Beyeh, N. K.; Pan, F.; Valkonen, A.; Rissanen, K.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1182
a	11.48122 ± 0.00017 Å
b	11.7421 ± 0.0002 Å
c	17.0131 ± 0.0003 Å
α	102.669 ± 0.0014°
β	92.3148 ± 0.0013°
γ	102.562 ± 0.0014°
Cell volume	2174.81 ± 0.07 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2544
Weighted residual factors for all reflections included in the refinement	0.2596
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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