Crystallography Open Database

Information card for entry 4023595

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Coordinates	4023595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 O2
Calculated formula	C36 H52 O2
SMILES	c1(c2c3[C@H](CCC2)c2ccc(c4c2[C@H](c3cc1)CCC4)OCCCCCCCC)OCCCCCCCC
Title of publication	Tandem Friedel-Crafts Annulation to Novel Perylene Analogues
Authors of publication	Mark A. Penick; Mathew P. D. Mahindaratne; Robert D. Gutierrez; Terrill D. Smith; Edward R. T. Tiekink; George R. Negrete
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	6378 - 6381
a	4.608 ± 0.002 Å
b	9.424 ± 0.004 Å
c	17.933 ± 0.007 Å
α	90.869 ± 0.005°
β	95.234 ± 0.01°
γ	103.709 ± 0.009°
Cell volume	752.8 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.08
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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