Crystallography Open Database

Information card for entry 7010702

Preview

Coordinates	7010702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H48 Cl2 N5 Na O13
Calculated formula	C45 H48 Cl2 N5 Na O13
Title of publication	Macrocyclic ligand design. A synthetic, solvent extraction, computational and NMR study of the effect of cryptand flexibility on sodium ion affinity†
Authors of publication	Adam, Kenneth R.; Atkinson, Ian M.; Kim, Jeong; Lindoy, Leonard F.; Matthews, Owen A.; Meehan, George V.; Raciti, Fiona; Skelton, Brian W.; Svenstrup, Niels; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	16
Pages of publication	2388
a	12.299 ± 0.01 Å
b	14.264 ± 0.011 Å
c	15.317 ± 0.019 Å
α	63.29 ± 0.08°
β	81.12 ± 0.09°
γ	77.38 ± 0.06°
Cell volume	2338 ± 4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.281
Residual factor for significantly intense reflections	0.132
Weighted residual factors for all reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections	2.034
Goodness-of-fit parameter for all reflections included in the refinement	1.982
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7010702.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010702.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010702.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010702.cif