Crystallography Open Database

Information card for entry 4133349

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Structure parameters

Formula	C29 H33 N3 O2
Calculated formula	C29 H33 N3 O2
SMILES	Oc1c(c2nc3cccc(c3[nH]2)/C=N/c2ccc(OC)cc2)cc(cc1C(C)(C)C)C(C)(C)C
Title of publication	Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays.
Authors of publication	Odella, Emmanuel; Mora, S. Jimena; Wadsworth, Brian L.; Huynh, Mioy T.; Goings, Joshua J.; Liddell, Paul A.; Groy, Thomas L.; Gervaldo, Miguel; Sereno, Leónides E; Gust, Devens; Moore, Thomas A.; Moore, Gary F.; Hammes-Schiffer, Sharon; Moore, Ana L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	45
Pages of publication	15450 - 15460
a	22.8468 ± 0.0011 Å
b	5.9484 ± 0.0003 Å
c	18.8992 ± 0.0009 Å
α	90°
β	106.705 ± 0.001°
γ	90°
Cell volume	2460 ± 0.2 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133349.cif
243170	2019-11-26	cif/ Adding structures of 4133349 via cif-deposit CGI script.	4133349.cif