Crystallography Open Database

Information card for entry 7134327

Preview

Coordinates	7134327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PPSCZ
Formula	C120 H117.84 Br0.16 N10
Calculated formula	C120 H117.844 Br0.1562 N10
Title of publication	Tuning charge transfer properties in symmetric and asymmetric pyrrolo[3,2-<i>b</i>]pyrrole derivatives with hybridized local and charge-transfer characteristics.
Authors of publication	Su, Jie; Wei, Jian; Ye, Kaishun; Li, Feiyang; Wang, Mengzhu; Li, Qiuxia; Yuan, Aihua; Zhao, Qiang; Shi, Chao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	29
Pages of publication	5475 - 5478
a	8.9922 ± 0.0004 Å
b	10.9314 ± 0.0004 Å
c	28.0249 ± 0.0009 Å
α	81.537 ± 0.002°
β	84.208 ± 0.003°
γ	88.326 ± 0.003°
Cell volume	2710.58 ± 0.18 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0932
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298742 (current)	2025-04-05	cif/ Updating files of 7134327 Original log message: Adding full bibliography for 7134327.cif.	7134327.cif
298415	2025-03-13	cif/ Adding structures of 7134327 via cif-deposit CGI script.	7134327.cif