Crystallography Open Database

Information card for entry 1540499

Preview

Coordinates	1540499.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3Me-[6]CMP
Formula	C39 H30
Calculated formula	C39 H30
SMILES	c12cc(cc(c1)c1cc(ccc1)c1cc(c3cc(c4cc(c5cc2ccc5)cc(c4)C)ccc3)cc(c1)C)C
Title of publication	Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Authors of publication	Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	896
a	16.2912 ± 0.0016 Å
b	15.2859 ± 0.0017 Å
c	43.96 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	10947.2 ± 1.9 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
175897 (current)	2016-02-04	cif/ Updating files of 1540494, 1540495, 1540496, 1540497, 1540498, 1540499 Original log message: Adding full bibliography for 1540494--1540499.cif.	1540499.cif
170061	2015-11-06	cif/ Adding structures of 1540494, 1540495, 1540496, 1540497, 1540498, 1540499 via cif-deposit CGI script.	1540499.cif