Crystallography Open Database

Information card for entry 1554212

Preview

Coordinates	1554212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzo[ghi]perylene
Formula	C22 H12
Calculated formula	C22 H12
SMILES	c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56
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	9.7377 ± 0.0008 Å
b	11.9539 ± 0.001 Å
c	11.3813 ± 0.001 Å
α	90°
β	97.968 ± 0.001°
γ	90°
Cell volume	1312.03 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
237022 (current)	2019-11-24	cif/ Adding structures of 1554212 via cif-deposit CGI script.	1554212.cif