Crystallography Open Database

Information card for entry 4103300

Preview

Coordinates	4103300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H66 N6 O6 S2
Calculated formula	C58 H66 N6 O6 S2
SMILES	C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1ccc(cc1)CCc1ccccc1.c1ccc(CCc2ccccc2)cc1.C(=[NH2+])(N)N.c1ccc(cc1)CCc1ccccc1
Title of publication	Controlled Orientation of Polyconjugated Guest Molecules in Tunable Host Cavities
Authors of publication	Airon C. Soegiarto; Angiolina Comotti; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14603 - 14616
a	7.7503 ± 0.0006 Å
b	30.182 ± 0.002 Å
c	11.5482 ± 0.0009 Å
α	90°
β	90.583 ± 0.002°
γ	90°
Cell volume	2701.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0679
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
178779 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/33.	4103300.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103300.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103300.cif
26281	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103300 via cif-deposit CGI script.	4103300.cif