Crystallography Open Database

Information card for entry 4514344

Preview

Coordinates	4514344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H50 B N2 P Ru
Calculated formula	C31 H50 B N2 P Ru
SMILES	[Ru]123467([P](C8C[CH]1=[CH]3C2C8)(C1CCCCC1)C1CCCCC1)[NH]1C4[c]27cccc[c]62B1N(C(C)C)C(C)C
Title of publication	Mechanistic Studies on the Catalytic Synthesis of BN Heterocycles (1H-2,1-Benzazaboroles) at Ruthenium
Authors of publication	Beguerie, Marion; Dinoi, Chiara; del Rosal, Iker; Faradji, Charly; Alcaraz, Gilles; Vendier, Laure; Sabo-Etienne, Sylviane
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	939
a	9.9745 ± 0.0006 Å
b	14.6282 ± 0.0009 Å
c	21.2096 ± 0.0013 Å
α	103.406 ± 0.002°
β	99.818 ± 0.002°
γ	90.008 ± 0.002°
Cell volume	2963.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
206126 (current)	2018-02-04	cif/ Updating files of 4514344 Original log message: Adding full bibliography for 4514344.cif.	4514344.cif
204755	2018-01-06	cif/ Adding structures of 4514344 via cif-deposit CGI script.	4514344.cif