Crystallography Open Database

Information card for entry 1519715

1519714 << 1519715 >> 1519716

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Structure parameters

Formula	C42 H29 N O4
Calculated formula	C42 H29 N O4
SMILES	O1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2cccc1)c1ccccc1)c1c(Oc2ccc(cc2)c2ccccc2)cccc1)c1ccccc1
Title of publication	How important are dispersion interactions to the strength of aromatic stacking interactions in solution?
Authors of publication	Hwang, Jungwun; Dial, Brent E.; Li, Ping; Kozik, Michael E.; Smith, Mark D.; Shimizu, Ken D.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	4358
a	8.0214 ± 0.0014 Å
b	18.267 ± 0.003 Å
c	21.084 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3089.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0403
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519715.cif
143352	2015-07-10	cif/ Updating files of 1519714, 1519715, 1519716 Original log message: Adding full bibliography for 1519714--1519716.cif.	1519715.cif
136930	2015-05-19	cif/ Adding structures of 1519714, 1519715, 1519716 via cif-deposit CGI script.	1519715.cif