Crystallography Open Database

Information card for entry 1554213

Preview

Coordinates	1554213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(benzo[ghi]perylene)2TCNQ
Formula	C56 H28 N4
Calculated formula	C56 H28 N4
SMILES	c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56.c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
Title of publication	Charge-transfer complexes based on C2v-symmetric benzo[ghi]perylene: comparison of their dynamic and electronic properties with those of D6h-symmetric coronene
Authors of publication	Yoshida, Yukihiro; Tango, Shunsuke; Isomura, Kazuhide; Nakamura, Yuto; Kishida, Hideo; Koretsune, Takashi; Sakata, Masafumi; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	6
Pages of publication	1165
a	7.1246 ± 0.0008 Å
b	12.3495 ± 0.0014 Å
c	21.257 ± 0.003 Å
α	78.598 ± 0.002°
β	80.637 ± 0.002°
γ	80.207 ± 0.002°
Cell volume	1790.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1755
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
237024 (current)	2019-11-24	cif/ Adding structures of 1554213 via cif-deposit CGI script.	1554213.cif