Crystallography Open Database

Information card for entry 1545894

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Structure parameters

Formula	C20 H65 Cu2 I4 N15
Calculated formula	C20 H65 Cu2 I4 N15
SMILES	[I-].[I-].[I-].[I-].[Cu]1234([NH2]CC[NH]1CC[NH2]2)[NH2]CC[NH]3CC[NH2]4.[Cu]1234([NH2]CC[NH]3CC[NH2]1)[NH2]CC[NH]2CC[NH2]4.NCCNCCN
Title of publication	Copper-catalysed aromatic-Finkelstein reactions with amine-based ligand systems
Authors of publication	Jin, Xiaodong; Davies, Robert P.
Journal of publication	Catal. Sci. Technol.
Year of publication	2017
a	9.18796 ± 0.00019 Å
b	12.5494 ± 0.0003 Å
c	35.7355 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4120.42 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0351
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545894.cif
195832	2017-04-28	cif/ Adding structures of 1545893, 1545894, 1545895 via cif-deposit CGI script.	1545894.cif