Crystallography Open Database

Information card for entry 4022706

Preview

Coordinates	4022706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34
Calculated formula	C30 H34
SMILES	c1c2CCCc3cccc(c3)CCCc1c1cc2CCCc2cccc(CCC1)c2
Title of publication	Synthesis, Structure, and Transannular π-π Interaction of Multilayered [3.3]Metacyclophanes
Authors of publication	Masahiko Shibahara; Motonori Watanabe; Tetsuo Iwanaga; Keiko Ideta; Teruo Shinmyozu
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2865 - 2877
a	7.8209 ± 0.0003 Å
b	16.504 ± 0.0007 Å
c	9.119 ± 0.0003 Å
α	90°
β	112.812 ± 0.0008°
γ	90°
Cell volume	1084.98 ± 0.07 Å³
Cell temperature	113.2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.682
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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