Crystallography Open Database

Information card for entry 7121101

Preview

Coordinates	7121101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 Li N3 O
Calculated formula	C46 H46 Li N3 O
SMILES	[O]1(CCCC1)[Li]12n3c4c(c5cc(cc(c35)/C=N/1c1cccc3ccccc13)C(C)(C)C)cc(cc4C=[N]2c1cccc2ccccc12)C(C)(C)C
Title of publication	Dehydrogenation of dimethylamine-borane mediated by Group 1 pincer complexes.
Authors of publication	Nolla-Saltiel, Roberto; Geer, Ana M.; Lewis, William; Blake, Alexander J.; Kays, Deborah L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	15
Pages of publication	1825 - 1828
a	12.023 ± 0.008 Å
b	12.802 ± 0.01 Å
c	13.927 ± 0.007 Å
α	66.18 ± 0.06°
β	76.98 ± 0.05°
γ	73.37 ± 0.06°
Cell volume	1864 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1929
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.1784
Weighted residual factors for all reflections included in the refinement	0.2415
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
228433 (current)	2019-11-17	cif/ Updating files of 7121096, 7121097, 7121098, 7121099, 7121100, 7121101 Original log message: Adding full bibliography for 7121096--7121101.cif.	7121101.cif
204729	2018-01-05	cif/ Adding structures of 7121096, 7121097, 7121098, 7121099, 7121100, 7121101 via cif-deposit CGI script.	7121101.cif