Crystallography Open Database

Information card for entry 7218874

Preview

Coordinates	7218874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 N6 O9 S
Calculated formula	C42 H40 N6 O9 S
Title of publication	A bio-attuned ratiometric hydrogen sulfate ion selective receptor in aqueous solvent: structural proof of the H-bonded adduct
Authors of publication	Chattopadhyay, Pabitra; Mukherjee, Manjira; Sen, Buddhadeb; Pal, Siddhartha; Banerjee, Samya; Lohar, Somenath; Zangrando, Ennio
Journal of publication	RSC Adv.
Year of publication	2014
a	16.3414 ± 0.0008 Å
b	17.0145 ± 0.0009 Å
c	16.3578 ± 0.0011 Å
α	90°
β	118.819 ± 0.003°
γ	90°
Cell volume	3984.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180519 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218874.cif
127807	2014-11-22	cif/ Adding structures of 7218874 via cif-deposit CGI script.	7218874.cif