Crystallography Open Database

Information card for entry 4349471

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Structure parameters

Formula	C42 H38 B2 Cu2 F8 N6
Calculated formula	C42 H38 B2 Cu2 F8 N6
SMILES	[Cu]12[Cu]34([n]5c(C=[N]1Cc1ccccc1)cccc5C=[N]3Cc1ccccc1)[N](Cc1ccccc1)=Cc1[n]4c(ccc1)C=[N]2Cc1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	On the fly multi-modal observation of ligand synthesis and complexation of Cu complexes in flow with ‘benchtop’ NMR and mass spectrometry
Authors of publication	Porwol, Luzian; Henson, Alon; Kitson, Philip J.; Long, De-Liang; Cronin, Leroy
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	919
a	10.9622 ± 0.0005 Å
b	11.7396 ± 0.0006 Å
c	18.0232 ± 0.0009 Å
α	72.041 ± 0.002°
β	80.116 ± 0.002°
γ	62.834 ± 0.002°
Cell volume	1961.73 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349471.cif
234800	2019-11-23	cif/ Adding structures of 4349469, 4349470, 4349471, 4349472 via cif-deposit CGI script.	4349471.cif