Crystallography Open Database

Information card for entry 7155900

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Coordinates	7155900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H20.5 Cl1.5 N2 O4
Calculated formula	C24.5 H20.5 Cl1.5 N2 O4
Title of publication	Unpicking the determinants of amide NH••O=C hydrogen bond strength with diphenylacetylene molecular balances
Authors of publication	Luccarelli, James; Jones, Ian M.; Thompson, Sam; Hamilton, Andrew D.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	8.4725 ± 0.00015 Å
b	12.5302 ± 0.0002 Å
c	12.5601 ± 0.0002 Å
α	59.3789 ± 0.0007°
β	76.9217 ± 0.0008°
γ	68.9074 ± 0.0009°
Cell volume	1069.05 ± 0.03 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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