Crystallography Open Database

Information card for entry 7053686

Preview

Coordinates	7053686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 O8
Calculated formula	C32 H36 O8
SMILES	O1c2cccc3c(cccc23)OCCOCCOCCOc2cccc3c(cccc23)OCCOCCOCC1
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	7.4523 ± 0.0003 Å
b	8.838 ± 0.0003 Å
c	10.7212 ± 0.0005 Å
α	84.569 ± 0.002°
β	77.234 ± 0.002°
γ	83.613 ± 0.002°
Cell volume	682.61 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	7053686.cif
93754	2014-01-13	cif/ Adding structures of 7053684, 7053685, 7053686 via cif-deposit CGI script.	7053686.cif