Crystallography Open Database

Information card for entry 1502340

Preview

Coordinates	1502340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C152 H208 F12 N8 O34 P2
Calculated formula	C152 H208 F12 N8 O34 P2
Title of publication	[4]Pseudorotaxanes with remarkable self-sorting selectivities.
Authors of publication	Jiang, Wei; Sattler, Dominik; Rissanen, Kari; Schalley, Christoph A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	4502 - 4505
a	14.1502 ± 0.0006 Å
b	21.6375 ± 0.001 Å
c	27.7335 ± 0.0012 Å
α	90°
β	95.86 ± 0.004°
γ	90°
Cell volume	8446.9 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.2472
Residual factor for significantly intense reflections	0.1646
Weighted residual factors for significantly intense reflections	0.3976
Weighted residual factors for all reflections included in the refinement	0.4406
Goodness-of-fit parameter for all reflections included in the refinement	1.336
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54183 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1502340.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502340.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502340.cif
35640	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502340 via cif-deposit CGI script.	1502340.cif