Crystallography Open Database

Information card for entry 4125444

Preview

Coordinates	4125444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H49 B N2
Calculated formula	C35 H49 B N2
SMILES	[B](=C1\N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)(/[n]1ccccc1)c1c(c(cc(c1C)C)C)C
Title of publication	Main-Group Metallomimetics: Transition Metal-like Photolytic CO Substitution at Boron.
Authors of publication	Braunschweig, Holger; Krummenacher, Ivo; Légaré, Marc-André; Matler, Alexander; Radacki, Krzysztof; Ye, Qing
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	5
Pages of publication	1802 - 1805
a	9.803 ± 0.007 Å
b	10.599 ± 0.006 Å
c	14.676 ± 0.01 Å
α	82.401 ± 0.015°
β	88.02 ± 0.02°
γ	85.37 ± 0.02°
Cell volume	1506.1 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0842
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193492 (current)	2017-03-04	cif/ Updating files of 4125441, 4125442, 4125443, 4125444, 4125445 Original log message: Adding full bibliography for 4125441--4125445.cif.	4125444.cif
192520	2017-03-01	cif/ Adding structures of 4125441, 4125442, 4125443, 4125444, 4125445 via cif-deposit CGI script.	4125444.cif