Crystallography Open Database

Information card for entry 7220979

7220978 << 7220979 >> 7220980

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Structure parameters

Formula	C20 H15 B F4 N2
Calculated formula	C20 H15 B F4 N2
Title of publication	Towards sustainable synthesis of pyren-1-yl azoliums via electrochemical oxidative C–N coupling
Authors of publication	de Robillard, Guillaume; Makni, Oumayma; Cattey, Hélène; Andrieu, Jacques; Devillers, Charles H.
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	4669
a	11.5582 ± 0.0007 Å
b	12.3717 ± 0.0007 Å
c	23.8099 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3404.7 ± 0.4 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220979.cif
162001	2015-10-09	cif/ Updating files of 7220979, 7220980 Original log message: Adding full bibliography for 7220979--7220980.cif.	7220979.cif
139933	2015-07-03	cif/ Adding structures of 7220979, 7220980 via cif-deposit CGI script.	7220979.cif