Crystallography Open Database

Information card for entry 1570815

Preview

Coordinates	1570815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 B F15 N2 O2
Calculated formula	C46 H36 B F15 N2 O2
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B](OC(=O)c1n(c2c(cccc2C(C)C)C(C)C)cc[n+]1c1c(C(C)C)cccc1C(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Single electron reduction of NHC-CO<sub>2</sub>-borane compounds.
Authors of publication	Morales, Agustín; Gonçalves, Caroline; Sournia-Saquet, Alix; Vendier, Laure; Lledós, Agustí; Baslé, Olivier; Bontemps, Sébastien
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	9
Pages of publication	3165 - 3173
a	12.0583 ± 0.0001 Å
b	16.6138 ± 0.0001 Å
c	21.2222 ± 0.0002 Å
α	90°
β	96.569 ± 0.001°
γ	90°
Cell volume	4223.62 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0458
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.1088
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	0.9784
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
290133 (current)	2024-03-04	cif/ Updating files of 1570813, 1570814, 1570815, 1570816 Original log message: Adding full bibliography for 1570813--1570816.cif.	1570815.cif
289176	2024-01-21	cif/ Adding structures of 1570813, 1570814, 1570815, 1570816 via cif-deposit CGI script.	1570815.cif