Crystallography Open Database

Information card for entry 4103284

Preview

Coordinates	4103284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N12 O12 S4
Calculated formula	C36 H46 N12 O12 S4
SMILES	S(=O)(=O)(c1cc2c(cc(S(=O)(=O)[O-])cc2)cc1)[O-].S(=O)(=O)(c1cc2c(cc(S(=O)(=O)[O-])cc2)cc1)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1cc(c2ccccc2)ccc1
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	7.1426 ± 0.0009 Å
b	12.7521 ± 0.0015 Å
c	13.1674 ± 0.0016 Å
α	91.845 ± 0.002°
β	104.765 ± 0.002°
γ	104.145 ± 0.002°
Cell volume	1118.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1095
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178778 (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 4/10/32.	4103284.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103284.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103284.cif
26265	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103284 via cif-deposit CGI script.	4103284.cif