Crystallography Open Database

Information card for entry 4031819

Preview

Coordinates	4031819.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6a in manuscript
Formula	C40 H48.46 Cl4 N4 O0.23 Si2
Calculated formula	C40 H48 Cl4 N4 O0.229 Si2
SMILES	Clc1cc2nc3c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3nc2cc1Cl)Nc1cc(Cl)c(Cl)cc1N4.O
Title of publication	Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and Properties.
Authors of publication	Engelhart, Jens U.; Paulus, Fabian; Schaffroth, Manuel; Vasilenko, Vladislav; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1198 - 1205
a	10.1041 ± 0.0012 Å
b	12.3922 ± 0.0014 Å
c	17.938 ± 0.002 Å
α	97.224 ± 0.002°
β	102.464 ± 0.002°
γ	101.81 ± 0.002°
Cell volume	2112.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
177422 (current)	2016-03-04	cif/ Updating files of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 Original log message: Adding full bibliography for 4031817--4031822.cif.	4031819.cif
175106	2016-01-27	cif/ Adding structures of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 via cif-deposit CGI script.	4031819.cif