Crystallography Open Database

Information card for entry 7117848

Preview

Coordinates	7117848.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1 in manuscript
Formula	C28 H42 N4 S2 Si2
Calculated formula	C28 H42 N4 S2 Si2
SMILES	C(#C[Si](C(C)C)(C(C)C)C(C)C)C1c2nsnc2C(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1nsn2
Title of publication	Bisalkynylated 3,6-diiminocyclohexa-1,4-diene-1,4-diamine
Authors of publication	Philipp Biegger; Manuel Schaffroth; Kerstin Brodner; Olena Tverskoy; Frank Rominger; Uwe H. F. Bunz
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14844
a	8.5203 ± 0.0003 Å
b	15.4125 ± 0.0006 Å
c	11.7589 ± 0.0005 Å
α	90°
β	99.3033 ± 0.0009°
γ	90°
Cell volume	1523.86 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
158308 (current)	2015-09-25	cif/ Adding structures of 7117848, 7117849, 7117850, 7117851, 7117852, 7117853, 7117854 via cif-deposit CGI script.	7117848.cif