Crystallography Open Database

Information card for entry 4111845

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Structure parameters

Formula	C48 H54 N4 O4
Calculated formula	C48 H54 N4 O4
SMILES	N(c1ccc(cc1)C)C(=O)c1cccc(c1O)/C=N/c1cc(c(cc1/N=C/c1cccc(c1O)C(=O)Nc1ccc(cc1)C)CCCCCC)CCCCCC
Title of publication	Abiotic Metallofoldamers as Electrochemically Responsive Molecules
Authors of publication	Fan Zhang; Shi Bai; Glenn P. A. Yap; Vinod Tarwade; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10590 - 10599
a	12.3731 ± 0.0015 Å
b	10.381 ± 0.0013 Å
c	16.608 ± 0.002 Å
α	90°
β	93.254 ± 0.002°
γ	90°
Cell volume	2129.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1597
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.1979
Weighted residual factors for all reflections included in the refinement	0.2369
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4111845.cif
178889	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111845.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111845.cif
63457	2012-08-01	cif/ Adding structures of 4111845 via cif-deposit CGI script.	4111845.cif