Crystallography Open Database

Information card for entry 1570813

Preview

Coordinates	1570813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 B F15 K N O4
Calculated formula	C50 H51 B F15 K N O4
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	23.8532 ± 0.0003 Å
b	21.0638 ± 0.0003 Å
c	21.3167 ± 0.0003 Å
α	90°
β	97.97 ± 0.001°
γ	90°
Cell volume	10606.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1570813.cif
289176	2024-01-21	cif/ Adding structures of 1570813, 1570814, 1570815, 1570816 via cif-deposit CGI script.	1570813.cif