Crystallography Open Database

Information card for entry 1540391

Preview

Coordinates	1540391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 O2
Calculated formula	C84 H72 O2
SMILES	O(CC)CC.O(CC)CC.c12c(c3c(c1c1c(cc(cc1C)C)C)cc1c4ccccc4c(c1c3)c1c3ccccc3cc3c1cccc3)c(c1cc3c4ccccc4c(c3cc21)c1c2ccccc2cc2ccccc12)c1c(cc(cc1C)C)C
Title of publication	Synthesis of open-shell ladder π-systems by catalytic C‒H annulation of diarylacetylenes
Authors of publication	Maekawa, Takehisa; Ueno, Hiroshi; Segawa, Yasutomo; Haley, Michael M.; Itami, Kenichiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	650
a	14.623 ± 0.006 Å
b	14.269 ± 0.005 Å
c	15.12 ± 0.006 Å
α	90°
β	109.197 ± 0.007°
γ	90°
Cell volume	2979 ± 2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1713
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2429
Weighted residual factors for all reflections included in the refinement	0.2959
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540391.cif
175937	2016-02-05	cif/ Updating files of 1540390, 1540391 Original log message: Adding full bibliography for 1540390--1540391.cif.	1540391.cif
169697	2015-10-23	cif/ Adding structures of 1540390, 1540391 via cif-deposit CGI script.	1540391.cif