Crystallography Open Database

Information card for entry 1554912

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Structure parameters

Formula	C20 H41 B2 F8 N5 O
Calculated formula	C20 H41 B2 F8 N5 O
SMILES	[NH+](C1=C(N(C(C)C)C(C)C)C1=[N+](C(C)C)C(C)C)=C1N(CCN1C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
Title of publication	Expanding the forefront of strong organic Brønsted acids: proton-catalyzed hydroamination of unactivated alkenes and activation of Au(I) for alkyne hydroamination.
Authors of publication	Mirabdolbaghi, Roya; Dudding, Travis
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1930 - 1933
a	9.9728 ± 0.0013 Å
b	10.8425 ± 0.0014 Å
c	25.575 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2765.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0584
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	1554912.cif
238202	2019-11-24	cif/ Adding structures of 1554912 via cif-deposit CGI script.	1554912.cif