Crystallography Open Database

Information card for entry 7243354

Preview

Coordinates	7243354.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	HPyB-TCNQ
Formula	C78 H38 N20
Calculated formula	C78 H38 N20
Title of publication	Charge-transfer crystal with segregated packing structure constructed with hexaarylbenzene and tetracyanoquinodimethane
Authors of publication	Ando, Rempei; Jin, Mingoo; Ito, Hajime
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	33
Pages of publication	5564 - 5568
a	7.7083 ± 0.0002 Å
b	17.6112 ± 0.0005 Å
c	23.3347 ± 0.0004 Å
α	96.381 ± 0.002°
β	96.351 ± 0.002°
γ	94.418 ± 0.002°
Cell volume	3115.98 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 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	0.1129
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.2055
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268657 (current)	2021-09-06	cif/ Updating files of 7243354, 7243355 Original log message: Adding full bibliography for 7243354--7243355.cif.	7243354.cif
268000	2021-08-10	cif/ Adding structures of 7243354, 7243355 via cif-deposit CGI script.	7243354.cif