Crystallography Open Database

Information card for entry 1567126

Preview

Coordinates	1567126.cif
Original IUCr paper	HTML

Structure parameters

Formula	C50 H52 N6 O15 S2
Calculated formula	C50 H52 N6 O15 S2
Title of publication	Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms
Authors of publication	Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	4
a	12.8876 ± 0.0001 Å
b	12.8876 ± 0.0001 Å
c	29.4547 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4892.14 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for all reflections	0.106
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.0243
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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