Crystallography Open Database

Information card for entry 7157945

Preview

Coordinates	7157945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N2 O8 S
Calculated formula	C28 H30 N2 O8 S
Title of publication	Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures.
Authors of publication	Goodwin, Rosemary J.; Blyth, Mitchell T.; Fung, Alfred K. K.; Smith, Leesa M.; Norcott, Philip L.; Tanovic, Sara; Coote, Michelle L.; White, Nicholas G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	12
Pages of publication	2794 - 2803
a	7.762 ± 0.0016 Å
b	8.726 ± 0.0017 Å
c	18.728 ± 0.004 Å
α	85.64 ± 0.03°
β	88.48 ± 0.03°
γ	89.71 ± 0.03°
Cell volume	1264.3 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.16
Residual factor for significantly intense reflections	0.1255
Weighted residual factors for all reflections	0.2194
Weighted residual factors for significantly intense reflections	0.2038
Weighted residual factors for all reflections included in the refinement	0.2194
Goodness-of-fit parameter for all reflections included in the refinement	0.9047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263854 (current)	2021-04-05	cif/ Updating files of 7157935, 7157936, 7157937, 7157938, 7157939, 7157940, 7157941, 7157942, 7157943, 7157944, 7157945, 7157946, 7157947, 7157948 Original log message: Adding full bibliography for 7157935--7157948.cif.	7157945.cif
263057	2021-03-16	cif/ Adding structures of 7157935, 7157936, 7157937, 7157938, 7157939, 7157940, 7157941, 7157942, 7157943, 7157944, 7157945, 7157946, 7157947, 7157948 via cif-deposit CGI script.	7157945.cif