Crystallography Open Database

Information card for entry 4117610

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Structure parameters

Formula	C27 H21 B F15 N
Calculated formula	C27 H21 B F15 N
SMILES	Fc1c(c(F)c(F)c(F)c1F)[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH2+](C1CCCCC1)C(C)C
Title of publication	Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives
Authors of publication	Tayseer Mahdi; Zachariah M. Heiden; Stefan Grimme; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4088 - 4091
a	9.7241 ± 0.0008 Å
b	14.7348 ± 0.0012 Å
c	18.8022 ± 0.0015 Å
α	90°
β	98.826 ± 0.004°
γ	90°
Cell volume	2662.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117610.cif
178947	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117610.cif
74731	2013-03-03	cif/ Adding structures of 4117610 via cif-deposit CGI script.	4117610.cif