Crystallography Open Database

Information card for entry 4131769

Preview

Coordinates	4131769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H96 N2 O3 Si2
Calculated formula	C84 H96 N2 O3 Si2
SMILES	N(c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)[Si](O[Si](Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(C)C)(C)C.O1CCCC1.O1CCCC1
Title of publication	Bismuth(III) Complex of the [S<sub>4</sub>]<sup>•-</sup> Radical Anion: Dimer Formation via Pancake Bonds.
Authors of publication	Schwamm, Ryan J.; Lein, Matthias; Coles, Martyn P.; Fitchett, Christopher M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	46
Pages of publication	16490 - 16493
a	15.7886 ± 0.0003 Å
b	12.3313 ± 0.0002 Å
c	18.8823 ± 0.0003 Å
α	90°
β	106.214 ± 0.0016°
γ	90°
Cell volume	3530.05 ± 0.11 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241933 (current)	2019-11-25	cif/ Adding structures of 4131765, 4131766, 4131767, 4131768, 4131769, 4131770, 4131771, 4131772, 4131773, 4131774, 4131775, 4131776, 4131777 via cif-deposit CGI script.	4131769.cif