Crystallography Open Database

Information card for entry 4023469

Preview

Coordinates	4023469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34
Calculated formula	C30 H34
SMILES	C1CCc2ccc(cc2)CCCc2cc3c1cc2CCCc1ccc(CCC3)cc1
Title of publication	Synthesis, Structure, and Transannular π-π Interaction of Three- and Four-Layered [3.3]Paracyclophanes
Authors of publication	Masahiko Shibahara; Motonori Watanabe; Tetsuo Iwanaga; Taisuke Matsumoto; Keiko Ideta; Teruo Shinmyozu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4433 - 4442
a	7.0102 ± 0.0005 Å
b	10.7641 ± 0.0009 Å
c	15.896 ± 0.001 Å
α	86.052 ± 0.004°
β	77.422 ± 0.002°
γ	71.319 ± 0.002°
Cell volume	1109 ± 0.1 Å³
Cell temperature	113.2 K
Number of distinct elements	2
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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