Crystallography Open Database

Information card for entry 7104772

Preview

Coordinates	7104772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N4 O6
Calculated formula	C20 H18 N4 O6
SMILES	c1(ccccc1Nc1cc(Nc2c(cccc2)OC)c(cc1N(=O)=O)N(=O)=O)OC
Title of publication	Cylindrical sheet formation of oligo-meta-aniline foldamers.
Authors of publication	Maurizot, Victor; Massip, Stéphane; Léger, Jean-Michel; Déléris, Gérard
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	38
Pages of publication	5698 - 5700
a	19.911 ± 0.0018 Å
b	23.1854 ± 0.0003 Å
c	4.0727 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1880.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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