Crystallography Open Database

Information card for entry 1506009

Preview

Coordinates	1506009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 N10 O6
Calculated formula	C28 H46 N10 O6
SMILES	O=C1NCCNCCNCCNC(=O)c2nc(C(=O)NCCNCCNCCNC(=O)c3nc1ccc3)ccc2.OC.OC
Title of publication	Anion binding to monotopic and ditopic macrocyclic amides.
Authors of publication	Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3171 - 3174
a	9.1721 ± 0.0007 Å
b	9.4004 ± 0.0007 Å
c	10.7902 ± 0.0008 Å
α	102.07 ± 0.001°
β	115.017 ± 0.001°
γ	92.109 ± 0.001°
Cell volume	816.15 ± 0.11 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506009.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506009.cif
47923	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506007, 1506008, 1506009, 1506010 via cif-deposit CGI script.	1506009.cif