Crystallography Open Database

Information card for entry 1554748

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Structure parameters

Formula	C40 H34 I3 N3
Calculated formula	C40 H34 I3 N3
SMILES	I[I-]I.[nH+]1ccc(cc1)c1ccc(cc1)c1c2ccc(c1)CCc1ccc(c(c1)c1ccc(cc1)c1ccncc1)CC2.N#CC
Title of publication	Chiral self-sorting behaviour of [2.2]paracyclophane-based bis(pyridine) ligands
Authors of publication	Anhäuser, J.; Puttreddy, R.; Lorenz, Y.; Schneider, A.; Engeser, M.; Rissanen, K.; Lützen, A.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	1226
a	13.41045 ± 0.0001 Å
b	13.41045 ± 0.0001 Å
c	40.0935 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7210.42 ± 0.12 Å³
Cell temperature	120 ± 0.16 K
Ambient diffraction temperature	120 ± 0.16 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554748.cif
238098	2019-11-24	cif/ Adding structures of 1554748, 1554749, 1554750 via cif-deposit CGI script.	1554748.cif