Crystallography Open Database

Information card for entry 1511958

1511957 << 1511958 >> 1511959

Preview

Coordinates	1511958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 B F4 N2
Calculated formula	C13 H17 B F4 N2
SMILES	N(c1cccc2cccc([NH+](C)C)c12)C.[B](F)(F)(F)[F-]
Title of publication	Extreme Magnetic Separation of Geminal Protons in ProtonatedN,N,N′-Trimethyl-1,8-diaminonaphthalene. A Puzzle of the Fourth Methyl Group
Authors of publication	Ozeryanskii, Valery A.; Pozharskii, Alexander F.; Filarowski, Alexander; Borodkin, Gennady S.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2194
a	7.8204 ± 0.0014 Å
b	14.892 ± 0.003 Å
c	23.179 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2699.5 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.1081
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511958.cif
85841	2013-05-07	cif/ Adding structures of 1511958 via cif-deposit CGI script.	1511958.cif