Crystallography Open Database

Information card for entry 1568980

Preview

Coordinates	1568980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Bi F3 N O5 S
Calculated formula	C23 H29 Bi F3 N O5 S
SMILES	[Bi]1(c2c(Nc3c1cc(cc3)C)ccc(c2)C)([O]1CCCC1)[O]1CCCC1.FC(S(=O)(=O)[O-])(F)F
Title of publication	Insertion of CO<sub>2</sub> and CS<sub>2</sub> into Bi-N bonds enables catalyzed CH-activation and light-induced bismuthinidene transfer.
Authors of publication	Oberdorf, Kai; Hanft, Anna; Xie, Xiulan; Bickelhaupt, F. Matthias; Poater, Jordi; Lichtenberg, Crispin
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	19
Pages of publication	5214 - 5219
a	10.16 ± 0.006 Å
b	18.258 ± 0.013 Å
c	14.044 ± 0.008 Å
α	90°
β	109.56 ± 0.03°
γ	90°
Cell volume	2455 ± 3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.03
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	0.898
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284218 (current)	2023-06-05	cif/ Updating files of 1568978, 1568979, 1568980 Original log message: Adding full bibliography for 1568978--1568980.cif.	1568980.cif
282909	2023-04-29	cif/ Adding structures of 1568978, 1568979, 1568980 via cif-deposit CGI script.	1568980.cif