Crystallography Open Database

Information card for entry 7038560

Preview

Coordinates	7038560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O9
Calculated formula	C14 H18 N2 O9
SMILES	O1c2c(OCCOCCOCCOCC1)cc(N(=O)=O)c(N(=O)=O)c2
Title of publication	Ion pair complexes and anion binding in the solution of a ditopic receptor.
Authors of publication	Mäkelä, T; Rissanen, K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	15
Pages of publication	6481 - 6490
a	11.6177 ± 0.0004 Å
b	8.5331 ± 0.0003 Å
c	17.2925 ± 0.0006 Å
α	90°
β	109.559 ± 0.002°
γ	90°
Cell volume	1615.37 ± 0.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
182695 (current)	2016-05-06	cif/ Updating files of 7038560, 7038561, 7038562, 7038563, 7038564, 7038565, 7038566, 7038567, 7038568, 7038569, 7038570, 7038571, 7038572, 7038573 Original log message: Adding full bibliography for 7038560--7038573.cif.	7038560.cif
176908	2016-02-25	cif/ Adding structures of 7038560, 7038561, 7038562, 7038563, 7038564, 7038565, 7038566, 7038567, 7038568, 7038569, 7038570, 7038571, 7038572, 7038573 via cif-deposit CGI script.	7038560.cif