Crystallography Open Database

Information card for entry 4037172

Preview

Coordinates	4037172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H52 N2 Si2
Calculated formula	C42 H52 N2 Si2
SMILES	C(#C[Si](C(C)C)(C(C)C)C(C)C)c1c2nc3ccc4cc5ccccc5cc4c3nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
Title of publication	Bent N-Heteroarenes.
Authors of publication	Hahn, Sebastian; Geyer, Florian L.; Koser, Silke; 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	18
Pages of publication	8485 - 8494
a	7.634 ± 0.003 Å
b	14.662 ± 0.005 Å
c	17.126 ± 0.006 Å
α	87.278 ± 0.007°
β	84.165 ± 0.009°
γ	82.636 ± 0.008°
Cell volume	1890.1 ± 1.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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