Crystallography Open Database

Information card for entry 7111739

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Structure parameters

Formula	C30 H8 B F15 N2
Calculated formula	C30 H8 B F15 N2
SMILES	[n]1(cccc2ccc3cccnc3c12)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Metal-free reductions of N-heterocycles via Lewis acid catalyzed hydrogenation
Authors of publication	Geier, Stephen J.; Chase, Preston A.; Stephan, Douglas W.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	4884 - 4886
a	12.4522 ± 0.001 Å
b	12.8361 ± 0.001 Å
c	16.6764 ± 0.0013 Å
α	79.106 ± 0.004°
β	79.436 ± 0.004°
γ	85.941 ± 0.004°
Cell volume	2571.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111739.cif
180231	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111739.cif
96757	2014-01-29	cif/ Adding structures of 7111739 via cif-deposit CGI script.	7111739.cif