Crystallography Open Database

Information card for entry 4510665

Preview

Coordinates	4510665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H67 N6 O2 S2
Calculated formula	C52 H61 N6 O2 S2
Title of publication	Binding Studies on an Arene-Capped Bicyclic Cyclophane with π-Rich Neutral Guests and Anions
Authors of publication	Chakraborty, Sourav; Arunachalam, M.; Bose, Purnandhu; Ghosh, Pradyut
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	3208
a	15.159 ± 0.003 Å
b	15.881 ± 0.003 Å
c	20.187 ± 0.004 Å
α	90°
β	101.589 ± 0.003°
γ	90°
Cell volume	4760.7 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.125
Residual factor for significantly intense reflections	0.0976
Weighted residual factors for significantly intense reflections	0.2493
Weighted residual factors for all reflections included in the refinement	0.2731
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179653 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/06.	4510665.cif
113117	2014-05-08	cif/ Adding structures of 4510665, 4510666, 4510667, 4510668, 4510669, 4510670 via cif-deposit CGI script.	4510665.cif