Crystallography Open Database

Information card for entry 1560124

Preview

Coordinates	1560124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.63 H29.26 N2 O6.32
Calculated formula	C24.63 H29.259 N2 O6.315
Title of publication	Mechanochemical reactivity inhibited, prohibited and reversed by liquid additives: examples from crystal-form screens
Authors of publication	Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Bordignon, Simone; Chierotti, Michele R.; Stratford, Samuel A.; Voinovich, Dario; Jones, William; Hasa, Dritan
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	9
Pages of publication	3264 - 3269
a	17.8855 ± 0.0002 Å
b	6.3218 ± 0.0001 Å
c	21.0313 ± 0.0003 Å
α	90°
β	105.346 ± 0.001°
γ	90°
Cell volume	2293.19 ± 0.06 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263692 (current)	2021-04-05	cif/ Updating files of 1560122, 1560123, 1560124 Original log message: Adding full bibliography for 1560122--1560124.cif.	1560124.cif
261093	2021-01-21	cif/ Adding structures of 1560122, 1560123, 1560124 via cif-deposit CGI script.	1560124.cif