Crystallography Open Database

Information card for entry 4125805

Preview

Coordinates	4125805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H83 B F4 N25 O16
Calculated formula	C52 H83 B F4 N25 O16
Title of publication	Bambusuril as a One-Electron Donor for Photoinduced Electron Transfer to Methyl Viologen in Mixed Crystals.
Authors of publication	Fiala, Tomas; Ludvíková, Lucie; Heger, Dominik; Švec, Jan; Slanina, Tomáš; Vetráková, L'ubica; Babiak, Michal; Nečas, Marek; Kulhánek, Petr; Klán, Petr; Sindelar, Vladimir
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2597 - 2603
a	11.9917 ± 0.0003 Å
b	15.268 ± 0.0005 Å
c	21.2185 ± 0.0005 Å
α	95.821 ± 0.002°
β	91 ± 0.002°
γ	107.853 ± 0.003°
Cell volume	3673.9 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193163 (current)	2017-03-04	cif/ Adding structures of 4125805 via cif-deposit CGI script.	4125805.cif