Crystallography Open Database

Information card for entry 1550684

Preview

Coordinates	1550684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.51 H35.44 Bi F3 N4.51 O3.49 S
Calculated formula	C32.512 H35.44 Bi F3 N4.512 O3.488 S
SMILES	[Bi]1([n]2ccccc2)([n]2ccccc2)C(=N\C(C)(C)C)/N(c2ccccc2)c2c1cccc2.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	10.527 ± 0.003 Å
b	27.102 ± 0.011 Å
c	11.87 ± 0.004 Å
α	90°
β	91.991 ± 0.015°
γ	90°
Cell volume	3384 ± 2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0518
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
213905 (current)	2019-03-01	cif/ Adding structures of 1550681, 1550682, 1550683, 1550684 via cif-deposit CGI script.	1550684.cif