Crystallography Open Database

Information card for entry 1516234

Preview

Coordinates	1516234.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Partially cyclized heterotriangulenes
Formula	C78 H32 F15 N
Calculated formula	C78 H32 F15 N
SMILES	N12c3c4cc(c5c3c3c6c2c(cc(c6c2c(c3c3c5cccc3)cccc2)c2c(c(c(c(c2F)F)F)F)F)C(c2c1c(cc(c2)c1c(c(c(c(c1F)F)F)F)F)C4=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Heterotriangulenes π-Expanded at Bridging Positions.
Authors of publication	Chou, Chih-Ming; Saito, Shohei; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2868 - 2871
a	25.7374 ± 0.0005 Å
b	16.733 ± 0.0003 Å
c	30.152 ± 0.0008 Å
α	90°
β	114.227 ± 0.0007°
γ	90°
Cell volume	11841.7 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.1632
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516234.cif
119312	2014-07-05	cif/ Updating files of 1516232, 1516233, 1516234 Original log message: Adding full bibliography for 1516232--1516234.cif.	1516234.cif
114321	2014-05-23	cif/ Adding structures of 1516234 via cif-deposit CGI script.	1516234.cif