Crystallography Open Database

Information card for entry 1554333

Preview

Coordinates	1554333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127.75 H123 O1.75
Calculated formula	C127.75 H123 O1.75
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	32.048 ± 0.0019 Å
b	25.4121 ± 0.0015 Å
c	26.3829 ± 0.0015 Å
α	90°
β	102.865 ± 0.0011°
γ	90°
Cell volume	20947 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1598
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.244
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1554333.cif