Crystallography Open Database

Information card for entry 4121081

Preview

Coordinates	4121081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 O0.5
Calculated formula	C42 H48 O0.5
Title of publication	Equatorenes: Synthesis and Properties of Chiral Naphthalene, Phenanthrene, Chrysene, and Pyrene Possessing Bis(1-adamantyl) Groups at the Peri-position
Authors of publication	Koji Yamamoto; Naohiro Oyamada; Sheng Xia; Yuta Kobayashi; Masahiko Yamaguchi; Hiroaki Maeda; Hiroshi Nishihara; Tadafumi Uchimaru; Eunsang Kwon
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16526 - 16532
a	10.442 ± 0.009 Å
b	30.25 ± 0.03 Å
c	10.719 ± 0.009 Å
α	90°
β	113.304 ± 0.01°
γ	90°
Cell volume	3110 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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