Crystallography Open Database

Information card for entry 4027909

Preview

Coordinates	4027909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 N4 Si2
Calculated formula	C44 H54 N4 Si2
SMILES	C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2Nc3nc4cc5ccccc5cc4nc3Nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2ccccc12
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	7.706 ± 0.005 Å
b	23.131 ± 0.014 Å
c	45.24 ± 0.03 Å
α	90.756 ± 0.012°
β	90.191 ± 0.012°
γ	94.472 ± 0.012°
Cell volume	8039 ± 9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2598
Residual factor for significantly intense reflections	0.1631
Weighted residual factors for significantly intense reflections	0.4158
Weighted residual factors for all reflections included in the refinement	0.4694
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	4027909.cif
93956	2014-01-21	cif/ Adding structures of 4027909 via cif-deposit CGI script.	4027909.cif