Crystallography Open Database

Information card for entry 1566632

Preview

Coordinates	1566632.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TBPC-611
Formula	C78 H78 N6 O3
Calculated formula	C78 H78 N6 O3
Title of publication	A triple helicene based molecular semiconductor characteristic of a fully fused conjugated backbone for perovskite solar cells
Authors of publication	Fang, Lingyi; Zhang, Yuyan; Ren, Ming; Xie, Xinrui; Li, Tianyu; Yuan, Yi; Zhang, Jing; Wang, Peng
Journal of publication	Energy & Environmental Science
Year of publication	2022
Journal volume	15
Journal issue	4
Pages of publication	1630 - 1637
a	14.2538 ± 0.0006 Å
b	17.1903 ± 0.0007 Å
c	17.3592 ± 0.0007 Å
α	79.038 ± 0.002°
β	72.546 ± 0.002°
γ	68.828 ± 0.002°
Cell volume	3767.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.1545
Residual factor for significantly intense reflections	0.0949
Weighted residual factors for significantly intense reflections	0.2951
Weighted residual factors for all reflections included in the refinement	0.3382
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
274981 (current)	2022-05-05	cif/ Updating files of 1566632 Original log message: Adding full bibliography for 1566632.cif.	1566632.cif
273764	2022-03-18	cif/ Adding structures of 1566632 via cif-deposit CGI script.	1566632.cif