Crystallography Open Database

Information card for entry 1567120

Preview

Coordinates	1567120.cif
Original IUCr paper	HTML

Structure parameters

Formula	C25 H26.5 Br0.5 N2 O7 S
Calculated formula	C25 H26.5 Br0.5 N2 O7 S
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	12.8625 ± 0.0001 Å
b	12.8625 ± 0.0001 Å
c	29.5499 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4888.85 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0747
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for all reflections	0.2147
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	0.9938
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276036 (current)	2022-06-15	cif/ Adding structures of 1567116, 1567117, 1567118, 1567119, 1567120, 1567121, 1567122, 1567123, 1567124, 1567125, 1567126, 1567127, 1567128, 1567129, 1567130 via cif-deposit CGI script.	1567120.cif