Crystallography Open Database

Information card for entry 1504102

Preview

Coordinates	1504102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 N2
Calculated formula	C26 H20 N2
SMILES	n1(c2ccccc2c2ccccc12)C(=C(\N)c1ccccc1)\c1ccccc1
Title of publication	Attempted generation of the potentially aromatic 6,7-diphenyldibenzo[e,g][1,4]diazocine dianion leads with profound rearrangement to the isomeric n-(2-amino-1,2-diphenylethenyl)carbazole dianions.
Authors of publication	Eisch, John J.; Manchanayakage, Renuka N.; Rheingold, Arnold L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	18
Pages of publication	4060 - 4063
a	10.0514 ± 0.0003 Å
b	10.6807 ± 0.0003 Å
c	17.5467 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1883.74 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0353
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504102.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504102.cif
39369	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504102 via cif-deposit CGI script.	1504102.cif