Crystallography Open Database

Information card for entry 4125804

Preview

Coordinates	4125804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.67 H84 F12 N27.33 O15 P2
Calculated formula	C56.6667 H82 F12 N27.3333 O15.0001 P2
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	17.8727 ± 0.0002 Å
b	18.7412 ± 0.0002 Å
c	19.8363 ± 0.0002 Å
α	66.321 ± 0.001°
β	67.01 ± 0.001°
γ	69.406 ± 0.001°
Cell volume	5449.88 ± 0.11 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	0.0638
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.1792
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
193162 (current)	2017-03-04	cif/ Adding structures of 4125804 via cif-deposit CGI script.	4125804.cif