Crystallography Open Database

Information card for entry 1554214

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Coordinates	1554214.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(benzo[ghi]perylene)TCNQ
Formula	C34 H16 N4
Calculated formula	C34 H16 N4
SMILES	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	7.1719 ± 0.0004 Å
b	10.8284 ± 0.0005 Å
c	29.7864 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2313.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
237027 (current)	2019-11-24	cif/ Adding structures of 1554214 via cif-deposit CGI script.	1554214.cif