Crystallography Open Database

Information card for entry 7053684

Preview

Coordinates	7053684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H70 F12 N2 O14 P2
Calculated formula	C50 H70 F12 N2 O14 P2
SMILES	CCOC(=O)CCC[n+]1ccc(cc1)c1cc[n+](CCCC(=O)OCC)cc1.[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOCCOc2ccc(OCCOCCOCCOCCOc3ccc1cc3)cc2.[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	10.5908 ± 0.0002 Å
b	11.52 ± 0.0003 Å
c	13.0613 ± 0.0005 Å
α	102.14 ± 0.002°
β	101.609 ± 0.002°
γ	109.62 ± 0.001°
Cell volume	1402.07 ± 0.07 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	0.0531
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.271
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.	7053684.cif
93754	2014-01-13	cif/ Adding structures of 7053684, 7053685, 7053686 via cif-deposit CGI script.	7053684.cif