Crystallography Open Database

Information card for entry 1515557

Preview

Coordinates	1515557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H110 Cl N5 O22
Calculated formula	C102 H110 Cl N5 O22
SMILES	c12cc(ccc1)C(=O)NCCOc1ccc(OCCOc3c4CC5=CC(=O)C=C(Cc6c(OCCOc7ccc(OCCNC2=O)cc7)c(cc(c6)C(C)(C)C)CC2=CC(=O)C=C(Cc3cc(c4)C(C)(C)C)C2=O)C5=O)cc1.[Cl-].c1ccccc1C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(OCCOC/C=C/COCCOc3ccc(OCCNC2=O)cc3)cc1.O.O
Title of publication	Cation-induced molecular motion of spring-like [2]catenanes
Authors of publication	Leontiev, Alexandre V.; Serpell, Christopher J.; White, Nicholas G.; Beer, Paul D.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	5
Pages of publication	922
a	12.2168 ± 0.0013 Å
b	24.953 ± 0.003 Å
c	31.028 ± 0.003 Å
α	90°
β	97.622 ± 0.001°
γ	90°
Cell volume	9375.2 ± 1.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.1268
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for all reflections	0.1927
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.0548
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	1515557.cif
111862	2014-04-28	cif/ Adding structures of 1515555, 1515556, 1515557 via cif-deposit CGI script.	1515557.cif