Crystallography Open Database

Information card for entry 1506010

Preview

Coordinates	1506010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H62 N10 O8 S4
Calculated formula	C34 H62 N10 O8 S4
SMILES	S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O=C1NCCNCCNCCNC(=O)c2nc(C(=O)NCCNCCNCCNC(=O)c3nc1ccc3)ccc2
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	10.2709 ± 0.0006 Å
b	10.8236 ± 0.0006 Å
c	11.1705 ± 0.0007 Å
α	65.76 ± 0.001°
β	88.031 ± 0.001°
γ	78.345 ± 0.001°
Cell volume	1107.33 ± 0.11 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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.	1506010.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506010.cif
47923	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506007, 1506008, 1506009, 1506010 via cif-deposit CGI script.	1506010.cif