Crystallography Open Database

Information card for entry 7230792

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Coordinates	7230792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H65 N14 S6
Calculated formula	C54 H65 N14 S6
Title of publication	Cyclic (H2O)6confined hexameric host‒guest assemblies and aerial CO2fixation by electron-rich neutral urea/thiourea scaffolds
Authors of publication	Manna, Utsab; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	26
Pages of publication	3741
a	25.9879 ± 0.0008 Å
b	9.8507 ± 0.0003 Å
c	26.893 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6884.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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