Crystallography Open Database

Information card for entry 4127310

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Structure parameters

Formula	C64 H52 N6 O13
Calculated formula	C64 H52 N6 O13
SMILES	C1(=O)c2ccc3c4c2c2C(=O)N1[C@@H]1[C@H](CCCC1)N1C(=O)c5ccc6C(=O)N(C(=O)c7c6c5c(cc7)C1=O)[C@@H]1[C@H](CCCC1)N1C(=O)c5c6c7c(C(=O)N(C(=O)c7ccc6C1=O)[C@@H]1[C@H](CCCC1)N(C3=O)C(=O)c4cc2)cc5.C(C)OCC
Title of publication	Supramolecular Tessellations by a Rigid Naphthalene Diimide Triangle.
Authors of publication	Beldjoudi, Yassine; Narayanan, Ashwin; Roy, Indranil; Pearson, Tyler J.; Cetin, M. Mustafa; Nguyen, Minh T.; Krzyaniak, Matthew D.; Alsubaie, Fehaid M.; Wasielewski, Michael R.; Stupp, Samuel I.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	8.731 ± 0.003 Å
b	18.33 ± 0.006 Å
c	18.881 ± 0.006 Å
α	62.204 ± 0.007°
β	85.045 ± 0.008°
γ	77.442 ± 0.007°
Cell volume	2608.7 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.16 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	0.2764
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127310.cif
219579	2019-10-28	cif/ Adding structures of 4127310 via cif-deposit CGI script.	4127310.cif