Crystallography Open Database

Information card for entry 4036208

Preview

Coordinates	4036208.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tribenzodecacyclene
Chemical name	Benzo[1,2-a:3,4-a':5,6-a"]triaceanthrylene
Formula	C48 H24
Calculated formula	C48 H24
SMILES	c12c(c3c(c4c1c1c5c(cc6cccc4c16)cccc5)c1c4c(cc5cccc3c15)cccc4)c1c3c(cc4cccc2c14)cccc3
Title of publication	Tribenzodecacyclene and hexabenzodecacyclene.
Authors of publication	Geng, Xin; Mague, Joel T.; Pascal, Jr, Robert A
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	9
Pages of publication	4824 - 4827
a	27.352 ± 0.004 Å
b	28.721 ± 0.006 Å
c	8.0562 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6328.8 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
234392 (current)	2019-11-23	cif/ Adding structures of 4036208 via cif-deposit CGI script.	4036208.cif