Crystallography Open Database

Information card for entry 1511959

1511958 << 1511959 >> 1511960

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Coordinates	1511959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Br N2
Calculated formula	C13 H17 Br N2
SMILES	[Br-].N(c1cccc2cccc([NH2+]C)c12)(C)C
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	7.4246 ± 0.0004 Å
b	15.5642 ± 0.001 Å
c	21.89 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2529.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0641
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	1511959.cif
85842	2013-05-07	cif/ Adding structures of 1511959 via cif-deposit CGI script.	1511959.cif