Crystallography Open Database

Information card for entry 1505853

Preview

Coordinates	1505853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H84 N4 O2 Si4
Calculated formula	C54 H84 N4 O2 Si4
SMILES	[Si](C#Cc1nc2C(=O)c3nc(c(nc3C(=O)c2nc1C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Synthesis of a peralkynylated pyrazino[2,3-g]quinoxaline.
Authors of publication	Miao, Shaobin; Smith, Mark D.; Bunz, Uwe H. F.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	4
Pages of publication	757 - 760
a	12.3888 ± 0.0007 Å
b	12.427 ± 0.0007 Å
c	12.5757 ± 0.0007 Å
α	69.343 ± 0.001°
β	60.607 ± 0.001°
γ	61.71 ± 0.001°
Cell volume	1467.06 ± 0.14 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 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	0.0576
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505853.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505853.cif
47792	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505853 via cif-deposit CGI script.	1505853.cif