Crystallography Open Database

Information card for entry 4111887

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Coordinates	4111887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12
Calculated formula	C21 H12
SMILES	c12c3c4Cc5ccc6c(c7c1c(Cc2cc4)ccc7C6)c35
Title of publication	Structural Elucidation of Sumanene and Generation of Its Benzylic Anions
Authors of publication	Hidehiro Sakurai; Taro Daiko; Hiroyuki Sakane; Toru Amaya; Toshikazu Hirao
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	11580 - 11581
a	16.642 ± 0.001 Å
b	16.6424 Å
c	7.724 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1852.7 ± 0.5 Å³
Cell temperature	296.2 K
Number of distinct elements	2
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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