Crystallography Open Database

Information card for entry 1573073

Preview

Coordinates	1573073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H55 Br N O P
Calculated formula	C43 H55 Br N O P
SMILES	[Br-].c1(ccc(cc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1.CO
Title of publication	Insights into the photoinduced anion translocation of donor-π-acceptor<sup>+</sup> (ion)<sup>-</sup> molecules.
Authors of publication	Qu, Hao-Ting; Partanen, Iida; Chang, Kai-Hsin; Lin, Yan-Ding; Koshevoy, Igor O.; Belyaev, Andrey; Chou, Pi-Tai
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	47
Pages of publication	20045 - 20055
a	43.754 ± 0.011 Å
b	9.85 ± 0.003 Å
c	17.372 ± 0.005 Å
α	90°
β	95.708 ± 0.016°
γ	90°
Cell volume	7450 ± 4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
296443 (current)	2024-12-06	cif/ Updating files of 1573073 Original log message: Adding full bibliography for 1573073.cif.	1573073.cif
295822	2024-11-08	cif/ Adding structures of 1573073 via cif-deposit CGI script.	1573073.cif