Crystallography Open Database

Information card for entry 1540498

Preview

Coordinates	1540498.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9Me-[9]CMP
Formula	C63 H54
Calculated formula	C63 H54
SMILES	c1c2cc(cc1c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc(cc(c1)C)c1cc2cc(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	22.263 ± 0.002 Å
b	7.4477 ± 0.0008 Å
c	28.978 ± 0.003 Å
α	90°
β	109.502 ± 0.003°
γ	90°
Cell volume	4529.1 ± 0.8 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	2
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	0.0604
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1540498.cif
170061	2015-11-06	cif/ Adding structures of 1540494, 1540495, 1540496, 1540497, 1540498, 1540499 via cif-deposit CGI script.	1540498.cif