Crystallography Open Database

Information card for entry 4103302

Preview

Coordinates	4103302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 N6 O8 S2
Calculated formula	C30 H38 N6 O8 S2
SMILES	C(=[NH2+])(N)N.c1(ccc(OCCOc2ccc(cc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].c1ccccc1CCc1ccccc1.C(=[NH2+])(N)N
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	6.1532 ± 0.0008 Å
b	7.2222 ± 0.001 Å
c	18.283 ± 0.002 Å
α	95.493 ± 0.002°
β	98.852 ± 0.002°
γ	92.424 ± 0.002°
Cell volume	797.78 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0353
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	4103302.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103302.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103302.cif
26283	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103302 via cif-deposit CGI script.	4103302.cif