Crystallography Open Database

Information card for entry 1554331

Preview

Coordinates	1554331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H74
Calculated formula	C68 H74
Title of publication	Expanding the scope of peropyrenes and teropyrenes through a facile InCl3-catalyzed multifold alkyne benzannulation
Authors of publication	Yang, Wenlong; Kazemi, Rezvan R.; Karunathilake, Nelum; Catalano, Vincent J.; Alpuche-Aviles, Mario A.; Chalifoux, Wesley A.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	15
Pages of publication	2288
a	9.3311 ± 0.0006 Å
b	9.8219 ± 0.0006 Å
c	16.1042 ± 0.001 Å
α	103.794 ± 0.001°
β	94.992 ± 0.001°
γ	112.566 ± 0.001°
Cell volume	1297.14 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0998
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.203
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
237134 (current)	2019-11-24	cif/ Adding structures of 1554330, 1554331, 1554332, 1554333 via cif-deposit CGI script.	1554331.cif