Crystallography Open Database

Information card for entry 4026843

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Structure parameters

Formula	C68 H80 O
Calculated formula	C68 H80 O
SMILES	c1c(cc2c3c1c1c4cc(ccc4c4ccc(cc4c1c1cc(cc(c31)c1c2c2cc(ccc2c2ccc(cc12)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(C)OCC
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	10.3497 ± 0.0001 Å
b	18.0455 ± 0.0002 Å
c	28.4735 ± 0.0003 Å
α	90°
β	96.591 ± 0.001°
γ	90°
Cell volume	5282.72 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2147
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026843.cif
178447	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.	4026843.cif
80897	2013-04-11	cif/ Adding structures of 4026843 via cif-deposit CGI script.	4026843.cif