Crystallography Open Database

Information card for entry 4105509

Preview

Coordinates	4105509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 N5 O6
Calculated formula	C20 H11 N5 O6
SMILES	c12ccccc1cc1ccccc1c2.c12n(onc1c(cc1c2non1=O)N(=O)=O)=O
Title of publication	X-ray Structure of a CT Complex Relevant to Diels-Alder Reactivity of Anthracenes
Authors of publication	Guillaume Berionni; Pierre-Alexandre Bertelle; Jérome Marrot; Régis Goumont
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	18224 - 18225
a	14.722 ± 0.0005 Å
b	6.9461 ± 0.0002 Å
c	18.2613 ± 0.0006 Å
α	90°
β	103.471 ± 0.001°
γ	90°
Cell volume	1816.03 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.2022
Residual factor for significantly intense reflections	0.1173
Weighted residual factors for significantly intense reflections	0.3543
Weighted residual factors for all reflections included in the refinement	0.4249
Goodness-of-fit parameter for all reflections included in the refinement	1.353
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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