Crystallography Open Database

Information card for entry 4122356

Preview

Coordinates	4122356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H69 N5 O8 S2
Calculated formula	C54 H69 N5 O8 S2
Title of publication	Intramolecular indicator displacement assay for anions: supramolecular sensor for glyphosate.
Authors of publication	Minami, Tsuyoshi; Liu, Yuanli; Akdeniz, Ali; Koutnik, Petr; Esipenko, Nina A.; Nishiyabu, Ryuhei; Kubo, Yuji; Anzenbacher, Jr, Pavel
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11396 - 11401
a	9.835 ± 0.005 Å
b	15.598 ± 0.007 Å
c	17.538 ± 0.008 Å
α	91.992 ± 0.009°
β	98.322 ± 0.011°
γ	100.485 ± 0.008°
Cell volume	2612 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1693
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.2604
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179025 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23.	4122356.cif
123046	2014-09-06	cif/ Updating files of 4122356 Original log message: Adding full bibliography for 4122356.cif.	4122356.cif
120902	2014-07-30	cif/ Adding structures of 4122356 via cif-deposit CGI script.	4122356.cif