Crystallography Open Database

Information card for entry 1515556

Preview

Coordinates	1515556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H102 Cl N5 O20
Calculated formula	C96 H102 Cl N5 O20
SMILES	[Cl-].C[n+]1cc2cc(c1)C(=O)NCCOc1ccc(cc1)OCCOCC=CCOCCOc1ccc(cc1)OCCNC2=O.c1c2cccc1C(=O)NCCOc1ccc(cc1)OCCOc1c3cc(cc1CC1=CC(=O)C=C(C1=O)Cc1cc(cc(c1OCCOc1ccc(cc1)OCCNC2=O)CC1=CC(=O)C=C(C1=O)C3)C(C)(C)C)C(C)(C)C
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	11.009 ± 0.007 Å
b	17.213 ± 0.01 Å
c	25.06 ± 0.016 Å
α	73.3 ± 0.02°
β	82.6 ± 0.03°
γ	79.77 ± 0.03°
Cell volume	4461 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1273
Residual factor for significantly intense reflections	0.12
Weighted residual factors for all reflections	0.3295
Weighted residual factors for significantly intense reflections	0.3229
Weighted residual factors for all reflections included in the refinement	0.3295
Goodness-of-fit parameter for all reflections included in the refinement	1.0058
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515556.cif
111862	2014-04-28	cif/ Adding structures of 1515555, 1515556, 1515557 via cif-deposit CGI script.	1515556.cif