Crystallography Open Database

Information card for entry 4123159

Preview

Coordinates	4123159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21
Calculated formula	C31 H21
SMILES	c12c3[CH]C(=Cc2cc(cc1cc(c3)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Evidence of σ- and π-Dimerization in a Series of Phenalenyls.
Authors of publication	Mou, Zhongyu; Uchida, Kazuyuki; Kubo, Takashi; Kertesz, Miklos
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141216073244005
a	20.4186 ± 0.0004 Å
b	20.4186 ± 0.0004 Å
c	20.4186 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8512.9 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	2
Space group number	206
Hermann-Mauguin space group symbol	I a -3
Hall space group symbol	-I 2b 2c 3
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179033 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123159.cif
128950	2014-12-21	cif/ Adding structures of 4123159 via cif-deposit CGI script.	4123159.cif