Crystallography Open Database

Information card for entry 2006650

2006649 << 2006650 >> 2006651

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Coordinates	2006650.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,8a-dihydroazulene
Chemical name	1,1-dicyano-2-p-cyanophenyl-1,8a-dihydroazulene
Formula	C19 H11 N3
Calculated formula	C19 H11 N3
SMILES	N#CC1(C(=CC2=CC=CC=CC12)c1ccc(cc1)C#N)C#N
Title of publication	2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and Methyl 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
Authors of publication	Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Christian Fischer; Alexander Bross
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	11
Pages of publication	1665 - 1667
a	10.016 ± 0.004 Å
b	9.185 ± 0.004 Å
c	9.105 ± 0.004 Å
α	102.68 ± 0.04°
β	116.9 ± 0.05°
γ	84.62 ± 0.03°
Cell volume	728.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for all reflections	0.1356
Weighted residual factors for significantly intense reflections	0.1201
Goodness-of-fit parameter for all reflections	1.085
Goodness-of-fit parameter for significantly intense reflections	1.154
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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