Crystallography Open Database

Information card for entry 4349470

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Structure parameters

Formula	C44 H41 B2 Cu F8 N7
Calculated formula	C44 H41 B2 Cu F8 N7
SMILES	c1ccccc1C[N]1=Cc2cccc3C=[N](Cc4ccccc4)[Cu]451([n]23)[N](Cc1ccccc1)=Cc1cccc(C=[N]5Cc2ccccc2)[n]41.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
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	11.5185 ± 0.0008 Å
b	18.7898 ± 0.0014 Å
c	19.2943 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4175.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.038
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4349470.cif
234800	2019-11-23	cif/ Adding structures of 4349469, 4349470, 4349471, 4349472 via cif-deposit CGI script.	4349470.cif