Crystallography Open Database

Information card for entry 7233417

Preview

Coordinates	7233417.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dapsone acetonitrile hemisolvate
Formula	C26 H27 N5 O4 S2
Calculated formula	C26 H27 N5 O4 S2
Title of publication	Experimental and computational approaches to produce and characterise isostructural solvates
Authors of publication	Braun, Doris E.; Gelbrich, Thomas; Griesser, Ulrich J.
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	36
Pages of publication	5533
a	8.5132 ± 0.0002 Å
b	16.183 ± 0.0003 Å
c	18.9865 ± 0.0004 Å
α	90°
β	97.818 ± 0.002°
γ	90°
Cell volume	2591.44 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223699 (current)	2019-11-07	cif/ Updating files of 7233417, 7233418 Original log message: Adding full bibliography for 7233417--7233418.cif.	7233417.cif
217659	2019-08-23	cif/ Adding structures of 7233417, 7233418 via cif-deposit CGI script.	7233417.cif