Crystallography Open Database

Information card for entry 4512098

4512097 << 4512098 >> 4512099

Preview

Coordinates	4512098.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5 in manuscript
Formula	C38 H48 Br2 N2 Si2
Calculated formula	C38 H48 Br2 N2 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)cccc4
Title of publication	Halogen Bonding in Diaza-Triisopropylsilyl-Tetracene Crystals?
Authors of publication	Porz, Michael; Rominger, Frank; Bunz, Uwe H. F.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5962
a	13.244 ± 0.004 Å
b	15.75 ± 0.005 Å
c	18.711 ± 0.006 Å
α	96.878 ± 0.007°
β	100.07 ± 0.007°
γ	90.069 ± 0.007°
Cell volume	3814 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1653
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2172
Weighted residual factors for all reflections included in the refinement	0.2569
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512098.cif
126827	2014-11-11	cif/ Updating files of 4512096, 4512097, 4512098, 4512099 Original log message: Adding full bibliography for 4512096--4512099.cif.	4512098.cif
124967	2014-10-07	cif/ Adding structures of 4512096, 4512097, 4512098, 4512099 via cif-deposit CGI script.	4512098.cif