Crystallography Open Database

Information card for entry 4121082

Preview

Coordinates	4121082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38
Calculated formula	C36 H38
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	12.5764 ± 0.0013 Å
b	15.3973 ± 0.0016 Å
c	22.439 ± 0.002 Å
α	73.12 ± 0.005°
β	78.356 ± 0.006°
γ	67.336 ± 0.005°
Cell volume	3816.9 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1242
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	1.209
Diffraction radiation wavelength	0.71075 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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