Crystallography Open Database

Information card for entry 4027910

Preview

Coordinates	4027910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51.75 H56.75 Cl3.08 N4 O4 Si2
Calculated formula	C51.736 H56.736 Cl3.088 N4 O4 Si2
SMILES	Cl[C@@]12N3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4N4[C@]2(Cl)N(c2c(N1C(=O)C3=O)cc1ccccc1c2)C(=O)C4=O)cccc5.Cl[C@]12N3c4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c5c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4N4[C@@]2(Cl)N(c2c(N1C(=O)C3=O)cc1ccccc1c2)C(=O)C4=O)cccc5.C(Cl)Cl.Cc1ccccc1
Title of publication	Reactions of Large Tetraaza-N,N'-dihydroacenes: Formation of Unexpected Adducts and an Unstable Tetraazahexacene
Authors of publication	Jens U. Engelhart; Benjamin D. Lindner; Olena Tverskoy; Manuel Schaffroth; Frank Rominger; Uwe H. F. Bunz
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1249 - 1253
a	7.214 ± 0.002 Å
b	21.153 ± 0.006 Å
c	33.108 ± 0.009 Å
α	90°
β	95.674 ± 0.007°
γ	90°
Cell volume	5027 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.1717
Residual factor for significantly intense reflections	0.1494
Weighted residual factors for significantly intense reflections	0.3649
Weighted residual factors for all reflections included in the refinement	0.3782
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178458 (current)	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 4/02/79.	4027910.cif
93957	2014-01-21	cif/ Adding structures of 4027910 via cif-deposit CGI script.	4027910.cif