Crystallography Open Database

Information card for entry 1554982

Preview

Coordinates	1554982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H60 N12 O16 S4
Calculated formula	C30 H60 N12 O16 S4
Title of publication	New "pyrene box" cages for adaptive guest conformations.
Authors of publication	Dumitrescu, Dan; Dumitru, Florina; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2178 - 2181
a	13.4741 ± 0.0003 Å
b	14.6965 ± 0.0003 Å
c	22.6791 ± 0.0004 Å
α	90°
β	92.704 ± 0.0017°
γ	90°
Cell volume	4485.96 ± 0.16 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for all reflections	0.0751
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.1565
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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