Crystallography Open Database

Information card for entry 4024966

Preview

Coordinates	4024966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20
Calculated formula	C30 H20
SMILES	c1cccc2C3C4c5ccccc5C5c6ccccc6C4C3c3c(C=5c12)cccc3
Title of publication	Cage Hydrocarbons Derived from Dibenzosuberenone
Authors of publication	Marcus Pillekamp; Wasim Alachraf; Iris M. Oppel; Gerald Dyker
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8355 - 8358
a	8.8072 ± 0.0011 Å
b	9.2438 ± 0.0016 Å
c	12.3485 ± 0.0018 Å
α	105.775 ± 0.014°
β	101.242 ± 0.012°
γ	92.776 ± 0.012°
Cell volume	943.4 ± 0.3 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	0.933
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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