Crystallography Open Database

Information card for entry 4123816

Preview

Coordinates	4123816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H42 N6 O12 Rb1.4
Calculated formula	C60 H42 N6 O12 Rb1.398
Title of publication	Discovery of the K4 Structure Formed by a Triangular π Radical Anion.
Authors of publication	Mizuno, Asato; Shuku, Yoshiaki; Suizu, Rie; Matsushita, Michio M.; Tsuchiizu, Masahisa; Reta Mañeru, Daniel; Illas, Francesc; Robert, Vincent; Awaga, Kunio
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	24
Pages of publication	7612 - 7615
a	30.582 ± 0.003 Å
b	30.582 ± 0.003 Å
c	30.582 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	28602 ± 5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	214
Hermann-Mauguin space group symbol	I 41 3 2
Hall space group symbol	I 4bd 2c 3
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.1217
Weighted residual factors for significantly intense reflections	0.3413
Weighted residual factors for all reflections included in the refinement	0.3552
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140123 (current)	2015-07-05	cif/ Updating files of 4123816 Original log message: Adding full bibliography for 4123816.cif.	4123816.cif
139144	2015-06-13	cif/ Adding structures of 4123816 via cif-deposit CGI script.	4123816.cif