Crystallography Open Database

Information card for entry 4026845

Preview

Coordinates	4026845.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7,12,17,22,17-Hexakis(1,1-dimethylethyl)hexabenzo[a,c,k,m,u,w] trinaphthylene 1,2-dibromobenzene solvate
Formula	C84 H82 Br2
Calculated formula	C84 H82 Br2
Title of publication	t-Butyl Biphenylation of o-Dibromoarenes: A Route to Soluble Polycyclic Aromatic Hydrocarbons
Authors of publication	Bharat Kumar; Christoph E. Strasser; Benjamin T. King
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	311 - 316
a	14.406 ± 0.0006 Å
b	15.0572 ± 0.0006 Å
c	15.9486 ± 0.0006 Å
α	72.458 ± 0.003°
β	77.005 ± 0.003°
γ	78.846 ± 0.003°
Cell volume	3184.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1985
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1999
Weighted residual factors for all reflections included in the refinement	0.2378
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178447 (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 4/02/68.	4026845.cif
80899	2013-04-11	cif/ Adding structures of 4026845 via cif-deposit CGI script.	4026845.cif