Crystallography Open Database

Information card for entry 7705047

Preview

Coordinates	7705047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H36 B F15 N2 S
Calculated formula	C45 H36 B F15 N2 S
SMILES	[SH]=C1N(C(=CN1c1c(C(C)C)cccc1C(C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(C(C)C)cccc1C(C)C
Title of publication	Chalcogen complexes of anionic N-heterocyclic carbenes.
Authors of publication	Ho, Luong Phong; Körner, Lukas; Bannenberg, Thomas; Tamm, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	38
Pages of publication	13207 - 13217
a	10.5249 ± 0.0006 Å
b	12.2429 ± 0.0009 Å
c	18.93 ± 0.0009 Å
α	73.171 ± 0.006°
β	74.186 ± 0.006°
γ	65.396 ± 0.008°
Cell volume	2090.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
258869 (current)	2020-11-06	cif/ Updating files of 7705040, 7705041, 7705042, 7705043, 7705044, 7705045, 7705046, 7705047, 7705048, 7705049, 7705050 Original log message: Adding full bibliography for 7705040--7705050.cif.	7705047.cif
255151	2020-08-07	cif/ Adding structures of 7705040, 7705041, 7705042, 7705043, 7705044, 7705045, 7705046, 7705047, 7705048, 7705049, 7705050 via cif-deposit CGI script.	7705047.cif