Crystallography Open Database

Information card for entry 4131773

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Coordinates	4131773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H98 Bi N2 O3 Si2
Calculated formula	C76 H78 Bi N2 O Si2
SMILES	[Bi]1N([Si](O[Si](N1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(C)C)(C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
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	12.7552 ± 0.0005 Å
b	24.9034 ± 0.0007 Å
c	24.5987 ± 0.0007 Å
α	90°
β	103.143 ± 0.004°
γ	90°
Cell volume	7609 ± 0.4 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
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	0.0757
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4131773.cif