Crystallography Open Database

Information card for entry 4132506

Preview

Coordinates	4132506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N O
Calculated formula	C26 H19 N O
SMILES	Oc1ccc(cc1c1ncccc1)Cc1c2ccccc2cc2ccccc12
Title of publication	Activationless Multiple-Site Concerted Proton-Electron Tunneling.
Authors of publication	Bowring, Miriam A.; Bradshaw, Liam R.; Parada, Giovanny A.; Pollock, Timothy P.; Fernández-Terán, Ricardo J; Kolmar, Scott S.; Mercado, Brandon Q.; Schlenker, Cody W.; Gamelin, Daniel R.; Mayer, James M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	24
Pages of publication	7449 - 7452
a	17.7003 ± 0.0008 Å
b	12.0897 ± 0.0006 Å
c	8.2601 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1767.59 ± 0.15 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1598
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242480 (current)	2019-11-26	cif/ Adding structures of 4132506 via cif-deposit CGI script.	4132506.cif