Crystallography Open Database

Information card for entry 4123676

Preview

Coordinates	4123676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24
Calculated formula	C36 H24
SMILES	c1ccc2cc(c3cc(c4cc5c(cccc5)cc4)cc(c4ccc5ccccc5c4)c3)ccc2c1
Title of publication	Alkenes as alkyne equivalents in radical cascades terminated by fragmentations: overcoming stereoelectronic restrictions on ring expansions for the preparation of expanded polyaromatics.
Authors of publication	Mohamed, Rana K.; Mondal, Sayantan; Gold, Brian; Evoniuk, Christopher J.; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6335 - 6349
a	7.3179 ± 0.0006 Å
b	23.2967 ± 0.0017 Å
c	14.4155 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2457.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
138249 (current)	2015-06-05	cif/ Updating files of 4123676 Original log message: Adding full bibliography for 4123676.cif.	4123676.cif
136798	2015-05-18	cif/ Adding structures of 4123676 via cif-deposit CGI script.	4123676.cif