Crystallography Open Database

Information card for entry 4022291

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Coordinates	4022291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H132 N32 O16
Calculated formula	C47 H48 N20 O4
Title of publication	Molecular Tectonics. Construction of Porous Hydrogen-Bonded Networks from Bisketals of Pentaerythritol
Authors of publication	Hélène Sauriat-Dorizon; Thierry Maris; James D. Wuest; Gary D. Enright
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	240 - 246
a	23.6973 ± 0.0017 Å
b	19.9952 ± 0.0015 Å
c	20.2313 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	9586 ± 1 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1831
Residual factor for significantly intense reflections	0.0836
Weighted residual factors for significantly intense reflections	0.1886
Weighted residual factors for all reflections included in the refinement	0.2203
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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