Crystallography Open Database

Information card for entry 1508026

Preview

Coordinates	1508026.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene)_mono-terephthalate anion_ hexafluorophosphate with "part-chair" conformation_4H2O
Formula	C46 H47 F18 N10 O8 P3
Calculated formula	C46 H39 F18 N10 O8 P3
Title of publication	A 'Texas-sized' molecular box that forms an anion-induced supramolecular necklace.
Authors of publication	Gong, Han-Yuan; Rambo, Brett M.; Karnas, Elizabeth; Lynch, Vincent M.; Sessler, Jonathan L.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	5
Pages of publication	406 - 409
a	9.6484 ± 0.0019 Å
b	10.886 ± 0.002 Å
c	12.208 ± 0.002 Å
α	107.06 ± 0.03°
β	92.25 ± 0.03°
γ	93.86 ± 0.03°
Cell volume	1220.7 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0654
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508026.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508026.cif
62572	2012-07-09	cif/ Adding structures of 1508026 via cif-deposit CGI script.	1508026.cif