Crystallography Open Database

Information card for entry 4123158

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Structure parameters

Formula	C16 H15
Calculated formula	C16 H15
SMILES	[C@H]1(C(=Cc2cc(cc3cc(cc1c23)C)C)C)[C@@H]1C(=Cc2cc(cc3cc(cc1c23)C)C)C.[C@@H]1(C(=Cc2cc(cc3cc(cc1c23)C)C)C)[C@H]1C(=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	10.4471 ± 0.0004 Å
b	11.2032 ± 0.0003 Å
c	19.9952 ± 0.0006 Å
α	93.7663 ± 0.001°
β	99.8235 ± 0.001°
γ	90.3569 ± 0.001°
Cell volume	2300.6 ± 0.13 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.1053
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123158.cif
179033	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.	4123158.cif
128949	2014-12-21	cif/ Adding structures of 4123158 via cif-deposit CGI script.	4123158.cif