Crystallography Open Database

Information card for entry 1572410

Preview

Coordinates	1572410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 Cl10 Ga3
Calculated formula	C54 H36 Cl10 Ga3
SMILES	[Ga]([Cl][Ga](Cl)(Cl)[Cl][Ga](Cl)(Cl)Cl)(Cl)(Cl)Cl.c12c3c(c4c(c1cccc2)cccc4)cccc3.c12ccccc1c1ccccc1c1c2cccc1.c1ccc2c(c1)c1c(cccc1)c1ccccc21
Title of publication	A unique trimeric triphenylene radical cation: stacking aggregation, bonding, and stability.
Authors of publication	Bhattacharjee, Rameswar; McCormack, Megan E.; Zhou, Zheng; Wei, Zheng; Petrukhina, Marina A.; Kertesz, Miklos
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	37
Pages of publication	15221 - 15231
a	12.5889 ± 0.0011 Å
b	15.8207 ± 0.0013 Å
c	12.628 ± 0.0011 Å
α	90°
β	94.562 ± 0.002°
γ	90°
Cell volume	2507.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
295176 (current)	2024-10-06	cif/ Updating files of 1572410 Original log message: Adding full bibliography for 1572410.cif.	1572410.cif
294247	2024-08-29	cif/ Adding structures of 1572410 via cif-deposit CGI script.	1572410.cif