Crystallography Open Database

Information card for entry 4108991

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Structure parameters

Formula	C19 H11 N3
Calculated formula	C19 H11 N3
SMILES	n1cc2ccccc2c2cc3c4ccccc4cnc3nc12
Title of publication	Extremely Strong and Readily Accessible AAA-DDD Triple Hydrogen Bond Complexes
Authors of publication	Smilja Djurdjevic; David A. Leigh; Hamish McNab; Simon Parsons; Gilberto Teobaldi; Francesco Zerbetto
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	476 - 477
a	13.7096 ± 0.0009 Å
b	7.1732 ± 0.0005 Å
c	14.135 ± 0.0009 Å
α	90°
β	110.494 ± 0.004°
γ	90°
Cell volume	1302.08 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.069
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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