Crystallography Open Database

Information card for entry 4116530

Preview

Coordinates	4116530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 N2 O2
Calculated formula	C38 H28 N2 O2
SMILES	O=N(=O)c1ccc2c(c1)C#CC#Cc1cc(N(CCCC)CCCC)ccc1C#CC#Cc1ccccc1C#CC#C2
Title of publication	Stepwise Assembly of Site Specifically Functionalized Dehydrobenzo[18]annulenes
Authors of publication	Joshua J. Pak; Timothy J. R. Weakley; Michael M. Haley
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8182 - 8192
a	9.7761 ± 0.001 Å
b	31.232 ± 0.004 Å
c	10.954 ± 0.003 Å
α	90°
β	114.464 ± 0.014°
γ	90°
Cell volume	3044.3 ± 1 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections	1.26
Goodness-of-fit parameter for all reflections included in the refinement	1.27
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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