Crystallography Open Database

Information card for entry 4038080

Preview

Coordinates	4038080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H55 Al N5
Calculated formula	C42 H55 Al N5
SMILES	[AlH2]1N(C(=NC(Nc2c(cccc2CC)CC)=[N]1c1c(cccc1CC)CC)Nc1c(CC)cccc1CC)c1c(cccc1CC)CC
Title of publication	Aluminum-Catalyzed Selective Hydroboration of Nitriles and Alkynes: A Multifunctional Catalyst.
Authors of publication	Sarkar, Nabin; Bera, Subhadeep; Nembenna, Sharanappa
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4999 - 5009
a	15.7533 ± 0.0006 Å
b	20.3581 ± 0.0009 Å
c	28.1812 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	9037.9 ± 0.7 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1481
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2864
Weighted residual factors for all reflections included in the refinement	0.345
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
250106 (current)	2020-04-04	cif/ Updating files of 4038079, 4038080 Original log message: Adding full bibliography for 4038079--4038080.cif.	4038080.cif
249635	2020-03-24	cif/ Adding structures of 4038080 via cif-deposit CGI script.	4038080.cif