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

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