Crystallography Open Database

Information card for entry 1550683

Preview

Coordinates	1550683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.5 H24.5 Bi F3 N4.5 O3 S
Calculated formula	C27.5 H24.5 Bi F3 N4.5 O3 S
SMILES	[Bi]1([n]2ccccc2)([n]2ccccc2)c2c(N(C\1=N\C)c1ccccc1)cccc2.S(=O)(=O)([O-])C(F)(F)F.n1ccccc1
Title of publication	Carbon Monoxide Insertion at a Heavy p-Block Element: Unprecedented Formation of a Cationic Bismuth Carbamoyl
Authors of publication	Ramler, Jacqueline; Poater, Jordi; Hrisch, Florian; Ritschel, Benedikt; Fischer, Ingo; Bickelhaupt, F. Matthias; Lichtenberg, Crispin
Journal of publication	Chemical Science
Year of publication	2019
a	17.7873 ± 0.0009 Å
b	19.5468 ± 0.001 Å
c	17.094 ± 0.0008 Å
α	90°
β	108.196 ± 0.0013°
γ	90°
Cell volume	5646.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0444
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217275 (current)	2019-07-26	cif/1 Fixing Z values and formulae	1550683.cif
213905	2019-03-01	cif/ Adding structures of 1550681, 1550682, 1550683, 1550684 via cif-deposit CGI script.	1550683.cif