Crystallography Open Database

Information card for entry 4100820

Preview

Coordinates	4100820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N O4
Calculated formula	C18 H17 N O4
Title of publication	Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
Authors of publication	Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3845 - 3855
a	10.4126 ± 0.0002 Å
b	15.4723 ± 0.0002 Å
c	19.6515 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3165.99 ± 0.1 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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