Crystallography Open Database

Information card for entry 4111384

Preview

Coordinates	4111384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H79 F12 N3 O11 P2
Calculated formula	C57 H79 F12 N3 O11 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2ccc(OCCOCCOCCOCCOc3ccc(OCCOCCOCCOCC1)cc3)cc2.O(N1C(CCCC1(C)C)(C)C)C(c1ccc(C[n+]2ccc(c3cc[n+](C)cc3)cc2)cc1)C
Title of publication	A Supramolecular Triarm Star Polymer from a Homotritopic Tris(Crown Ether) Host and a Complementary Monotopic Paraquat-Terminated Polystyrene Guest by a Supramolecular Coupling Method
Authors of publication	Feihe Huang; Devdatt S. Nagvekar; Carla Slebodnick; Harry W. Gibson
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	484 - 485
a	9.9809 ± 0.0012 Å
b	14.584 ± 0.002 Å
c	25.324 ± 0.004 Å
α	93.629 ± 0.012°
β	93.227 ± 0.011°
γ	104.668 ± 0.012°
Cell volume	3548.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1054
Weighted residual factors for significantly intense reflections	0.2828
Weighted residual factors for all reflections included in the refinement	0.3244
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
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
178884 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111384.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111384.cif
62983	2012-07-13	cif/ Adding structures of 4111384 via cif-deposit CGI script.	4111384.cif