Crystallography Open Database

Information card for entry 4133097

Preview

Coordinates	4133097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 N2 O3
Calculated formula	C31 H28 N2 O3
SMILES	O=C(NCc1ccc(cc1)C(=O)c1ccc(cc1)C)NCc1ccc(cc1)C(=O)c1ccc(cc1)C
Title of publication	Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly.
Authors of publication	DeHaven, Baillie A.; Goodlett, Dustin W.; Sindt, Ammon J.; Noll, Niklas; De Vetta, Martina; Smith, Mark D.; Martin, Corey R.; González, Leticia; Shimizu, Linda S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	40
Pages of publication	13064 - 13070
a	6.0098 ± 0.0003 Å
b	7.2615 ± 0.0003 Å
c	27.0654 ± 0.0011 Å
α	93.947 ± 0.001°
β	90.405 ± 0.001°
γ	91.11 ± 0.001°
Cell volume	1178.07 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242941 (current)	2019-11-26	cif/ Adding structures of 4133097 via cif-deposit CGI script.	4133097.cif