Crystallography Open Database

Information card for entry 4028061

Preview

Coordinates	4028061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32
Calculated formula	C38 H32
SMILES	CC(C)(C)c1cc2c(c3c4c5c6c7c(c4ccc3)cccc7c3c(c6ccc25)cc(cc3)C(C)(C)C)cc1
Title of publication	Twisted Polycyclic Arenes by Intramolecular Scholl Reactions of C3-Symmetric Precursors
Authors of publication	Anirban Pradhan; Pierre Dechambenoit; Harald Bock; Fabien Durola
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2266 - 2274
a	55.846 ± 0.012 Å
b	6.9266 ± 0.0014 Å
c	44.338 ± 0.01 Å
α	90°
β	95.087 ± 0.017°
γ	90°
Cell volume	17083 ± 6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	2
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.2051
Residual factor for significantly intense reflections	0.1536
Weighted residual factors for significantly intense reflections	0.4004
Weighted residual factors for all reflections included in the refinement	0.4437
Goodness-of-fit parameter for all reflections included in the refinement	1.708
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028061.cif
94112	2014-01-21	cif/ Adding structures of 4028061 via cif-deposit CGI script.	4028061.cif