Crystallography Open Database

Information card for entry 1518906

Preview

Coordinates	1518906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H18 O2
Calculated formula	C34 H18 O2
SMILES	O=C1c2ccccc2c2ccc3c(c4c5ccc6c7c(C(=O)c6c5ccc4)cccc7)cccc3c12
Title of publication	Diindeno[1,2-b:2′,1′-n]perylene: a closed shell related Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic and charge transport properties
Authors of publication	Sbargoud, Kamal; Mamada, Masashi; Marrot, Jérôme; Tokito, Shizuo; Yassar, Abderrahim; Frigoli, Michel
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	6
Pages of publication	3402
a	13.707 ± 0.002 Å
b	6.3468 ± 0.001 Å
c	13.269 ± 0.003 Å
α	90°
β	103.472 ± 0.008°
γ	90°
Cell volume	1122.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
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.	1518906.cif
138474	2015-06-07	cif/ Updating files of 1518906, 1518907, 1518908 Original log message: Adding full bibliography for 1518906--1518908.cif.	1518906.cif
134463	2015-03-28	cif/ Adding structures of 1518906, 1518907, 1518908 via cif-deposit CGI script.	1518906.cif