Crystallography Open Database

Information card for entry 7121099

Preview

Coordinates	7121099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H76 K2 N6
Calculated formula	C84 H76 K2 N6
SMILES	c12c(cc(cc1c1c(n2[K]23)c(cc(c1)C(C)(C)C)C=[N]2c1cccc2ccccc12)C(C)(C)C)C=[N]3c1cccc2ccccc12
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	11.67 ± 0.003 Å
b	11.773 ± 0.002 Å
c	12.928 ± 0.004 Å
α	80.79 ± 0.02°
β	85.14 ± 0.02°
γ	78.098 ± 0.018°
Cell volume	1713.1 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2312
Residual factor for significantly intense reflections	0.1335
Weighted residual factors for significantly intense reflections	0.3116
Weighted residual factors for all reflections included in the refinement	0.3859
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7121099.cif
204729	2018-01-05	cif/ Adding structures of 7121096, 7121097, 7121098, 7121099, 7121100, 7121101 via cif-deposit CGI script.	7121099.cif