Crystallography Open Database

Information card for entry 4026033

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Structure parameters

Formula	C14 H16 N2
Calculated formula	C14 H16 N2
SMILES	Nc1cccc(c1c1c(N)cccc1C)C
Title of publication	Axially Chiral Bichromophoric Fluorescent Dyes
Authors of publication	Heinz Langhals; Alexander Hofer; Stefan Bernhard; Jay S. Siegel; Peter Mayer
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	990 - 992
a	7.4997 ± 0.0004 Å
b	7.9251 ± 0.0004 Å
c	19.9447 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1185.43 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0534
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026033.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026033.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026033.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026033.cif
37442	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026033 via cif-deposit CGI script.	4026033.cif