Crystallography Open Database

Information card for entry 4116529

Preview

Coordinates	4116529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H46 Cl2 N4 O4
Calculated formula	C47 H46 Cl2 N4 O4
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	10.023 ± 0.001 Å
b	13.922 ± 0.002 Å
c	16.577 ± 0.002 Å
α	74.555 ± 0.009°
β	86.062 ± 0.009°
γ	79.597 ± 0.01°
Cell volume	2192.5 ± 0.5 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.1011
Weighted residual factors for significantly intense reflections	0.0534
Goodness-of-fit parameter for significantly intense reflections	1.69
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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