Crystallography Open Database

Information card for entry 1515035

Preview

Coordinates	1515035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 Fe N2 O9
Calculated formula	C42 H46 Fe N2 O9
SMILES	[Fe]12345678([cH]9[cH]5[cH]7[cH]2[cH]89)[cH]2[cH]4[c]3([cH]6[cH]12)c1cc2C(=O)NCCOc3ccc(OCCOCCOCCOCCOc4ccc(OCCNC(=O)c(c2)c1)cc4)cc3
Title of publication	Solution and surface-confined chloride anion templated redox-active ferrocene catenanes
Authors of publication	Evans, Nicholas H.; Rahman, Habibur; Leontiev, Alexandre V.; Greenham, Neil D.; Orlowski, Grzegorz A.; Zeng, Qiang; Jacobs, Robert M. J.; Serpell, Christopher J.; Kilah, Nathan L.; Davis, Jason J.; Beer, Paul D.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1080
a	13.831 ± 0.006 Å
b	16.175 ± 0.007 Å
c	18.572 ± 0.009 Å
α	90°
β	111.6 ± 0.06°
γ	90°
Cell volume	3863 ± 3 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	0.1588
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for all reflections	0.2217
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.2217
Goodness-of-fit parameter for all reflections included in the refinement	1.0844
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	MoKα
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.	1515035.cif
110846	2014-04-20	cif/ Adding structures of 1515035, 1515036, 1515037, 1515038 via cif-deposit CGI script.	1515035.cif