Crystallography Open Database

Information card for entry 4031817

Preview

Coordinates	4031817.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1a in manuscript
Formula	C40 H46 Cl4 N4 O0.5 Si2
Calculated formula	C40 H46 Cl4 N4 O0.235 Si2
SMILES	[Si](C#Cc1c2nc3cc(Cl)c(Cl)cc3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc(Cl)c(Cl)cc3nc12)(C(C)C)(C(C)C)C(C)C.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	10.07 ± 0.0013 Å
b	12.3582 ± 0.0016 Å
c	17.963 ± 0.002 Å
α	96.914 ± 0.004°
β	102.292 ± 0.004°
γ	102.701 ± 0.004°
Cell volume	2097.7 ± 0.5 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	0.1329
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
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.	4031817.cif
175106	2016-01-27	cif/ Adding structures of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 via cif-deposit CGI script.	4031817.cif