Crystallography Open Database

Information card for entry 4030300

Preview

Coordinates	4030300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1a in manuscript
Formula	C48 H56 N2 Si2
Calculated formula	C51 H56 N2 Si2
SMILES	[Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3cc4C5c6c(C(c4cc3nc12)c1c5cccc1)cccc6)(C(C)C)(C(C)C)C(C)C
Title of publication	Soluble Diazaiptycenes: Materials for Solution-Processed Organic Electronics.
Authors of publication	Biegger, Philipp; Stolz, Sebastian; Intorp, Sebastian N.; Zhang, Yexiang; Engelhart, Jens U.; Rominger, Frank; Hardcastle, Kenneth I.; Lemmer, Uli; Qian, Xuhong; Hamburger, Manuel; Bunz, U. H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	582
a	16.33 ± 0.02 Å
b	20.33 ± 0.03 Å
c	14.711 ± 0.019 Å
α	90°
β	99.3 ± 0.02°
γ	90°
Cell volume	4820 ± 11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1998
Residual factor for significantly intense reflections	0.1369
Weighted residual factors for significantly intense reflections	0.3663
Weighted residual factors for all reflections included in the refinement	0.4113
Goodness-of-fit parameter for all reflections included in the refinement	1.415
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030300.cif
130716	2015-02-04	cif/ Updating files of 4030300, 4030301 Original log message: Adding full bibliography for 4030300--4030301.cif.	4030300.cif
128331	2014-12-06	cif/ Adding structures of 4030300 via cif-deposit CGI script.	4030300.cif