Crystallography Open Database

Information card for entry 4127959

Preview

Coordinates	4127959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O4
Calculated formula	C28 H26 N2 O4
SMILES	[O-]C(=O)C12c3ccccc3C(c3ccccc13)(c1c2cccc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2
Title of publication	Thermally Activated Transient Dipoles and Rotational Dynamics of Hydrogen-Bonded and Charge-Transferred Diazabicyclo [2.2.2]Octane Molecular Rotors.
Authors of publication	Jiang, Xing; Duan, Hai-Bao; Jellen, Marcus J.; Chen, Yu; Chung, Tim S.; Liang, Yong; Garcia-Garibay, Miguel A
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	42
Pages of publication	16802 - 16809
a	9.9133 ± 0.0007 Å
b	9.9284 ± 0.001 Å
c	13.9131 ± 0.001 Å
α	74.704 ± 0.005°
β	71.972 ± 0.003°
γ	60.445 ± 0.004°
Cell volume	1122.44 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221112 (current)	2019-11-03	cif/ Adding structures of 4127959 via cif-deposit CGI script.	4127959.cif