Crystallography Open Database

Information card for entry 7208531

7208530 << 7208531 >> 7208532

Preview

Coordinates	7208531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O2
Calculated formula	C12 H10 N2 O2
SMILES	O=C1C(=O)C2=C1NCc1c(CN2)cccc1
Title of publication	Cooperative induction in double H-bonding donor/acceptor compounds: Chains vs. ribbons
Authors of publication	Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Barbas, Rafael; Alcobé, Xavier; Font-Bardia, Mercè; Tomàs, Salvador
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	5745
a	18.938 ± 0.019 Å
b	11.841 ± 0.011 Å
c	4.309 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	966.3 ± 1.9 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	0.1362
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1836
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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