Crystallography Open Database

Information card for entry 4123160

Preview

Coordinates	4123160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15
Calculated formula	C16 H15
SMILES	c1[c](cc2cc(cc3cc(cc1c23)C)C)C
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	8.157 ± 0.0013 Å
b	8.8163 ± 0.0013 Å
c	9.1728 ± 0.0015 Å
α	61.817 ± 0.004°
β	75.861 ± 0.004°
γ	78.188 ± 0.004°
Cell volume	560.75 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.2669
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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.	4123160.cif
128951	2014-12-21	cif/ Adding structures of 4123160 via cif-deposit CGI script.	4123160.cif