Crystallography Open Database

Information card for entry 1554215

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Coordinates	1554215.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(benzo[ghi]perylene)3Mo6O19
Formula	C66 H36 Mo6 O19
Calculated formula	C66 H36 Mo6 O19
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	9.8455 ± 0.0009 Å
b	11.0998 ± 0.001 Å
c	12.8243 ± 0.0011 Å
α	86.101 ± 0.001°
β	67.763 ± 0.001°
γ	89.093 ± 0.001°
Cell volume	1294.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237028 (current)	2019-11-24	cif/ Adding structures of 1554215 via cif-deposit CGI script.	1554215.cif