Crystallography Open Database

Information card for entry 4031818

Preview

Coordinates	4031818.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1b in manuscript
Formula	C40 H46 Br4 N4 O0.5 Si2
Calculated formula	C40 H46 Br4 N4 O0.123 Si2
SMILES	Brc1cc2nc3c(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)c3nc2cc1Br)nc1cc(Br)c(Br)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	10.281 ± 0.003 Å
b	12.582 ± 0.004 Å
c	17.968 ± 0.005 Å
α	96.233 ± 0.006°
β	103.75 ± 0.007°
γ	102.897 ± 0.006°
Cell volume	2168.4 ± 1.1 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	0.059
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4031818.cif
175106	2016-01-27	cif/ Adding structures of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 via cif-deposit CGI script.	4031818.cif