Crystallography Open Database

Information card for entry 4131792

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Structure parameters

Formula	C80 H70 Cl4 O4 Se3
Calculated formula	C80 H70 Cl4 O4 Se3
SMILES	[se]1c(c2c3c(c4c(c2c1C)cc1c(cccc1)c4)cc1c2c(c(OC)c(OC)c1c3)cc1c(c3c(cc4c(c5c(cc6c(c7c(cc8c(c7)cccc8)c7c([se]c(c67)CCC)C)c5)c(OC)c4OC)c3)c3c1c([se]c3CCC)CCC)c2)CCC.ClCCl.ClCCl
Title of publication	Expanded Helicenes: A General Synthetic Strategy and Remarkable Supramolecular and Solid-State Behavior.
Authors of publication	Kiel, Gavin R.; Patel, Sajan C.; Smith, Patrick W.; Levine, Daniel S.; Tilley, T. Don
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	51
Pages of publication	18456 - 18459
a	12.9527 ± 0.0007 Å
b	16.0679 ± 0.0008 Å
c	16.7417 ± 0.0009 Å
α	70.269 ± 0.003°
β	77.377 ± 0.003°
γ	86.182 ± 0.003°
Cell volume	3200.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.2348
Weighted residual factors for all reflections included in the refinement	0.2566
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.7749 Å
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.	4131792.cif
241944	2019-11-25	cif/ Adding structures of 4131792 via cif-deposit CGI script.	4131792.cif