Crystallography Open Database

Information card for entry 7053685

Preview

Coordinates	7053685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 F12 N2 O4 P2
Calculated formula	C22 H30 F12 N2 O4 P2
SMILES	c1cc(c2cc[n+](cc2)CCCC(=O)OCC)cc[n+]1CCCC(=O)OCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Single-color pseudorotaxane-based temperature sensing
Authors of publication	Fernando, Isurika R.; Bairu, Semere G.; Ramakrishna, Guda; Mezei, Gellert
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	10
Pages of publication	2097
a	12.7649 ± 0.0002 Å
b	14.3247 ± 0.0002 Å
c	15.5038 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2834.92 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2767
Weighted residual factors for all reflections included in the refinement	0.3066
Goodness-of-fit parameter for all reflections included in the refinement	1.742
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
180090 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/36.	7053685.cif
93754	2014-01-13	cif/ Adding structures of 7053684, 7053685, 7053686 via cif-deposit CGI script.	7053685.cif