Crystallography Open Database

Information card for entry 4087164

Preview

Coordinates	4087164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H55 Al N4
Calculated formula	C44 H55 Al N4
SMILES	[Al]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)N(C=CN(C2)c1ccccc1)c1ccccc1
Title of publication	Alane-Centered Ring Expansion of N-Heterocyclic Carbenes
Authors of publication	Anker, Mathew D.; Colebatch, Annie L.; Iversen, Kalon J.; Wilson, David J. D.; Dutton, Jason L.; García, Lucía; Hill, Michael S.; Liptrot, David J.; Mahon, Mary F.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	6
Pages of publication	1173
a	10.1189 ± 0.00009 Å
b	21.49866 ± 0.00017 Å
c	18.65685 ± 0.00019 Å
α	90°
β	103.925 ± 0.001°
γ	90°
Cell volume	3939.38 ± 0.06 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
194869 (current)	2017-04-04	cif/ Updating files of 4087164, 4087165 Original log message: Adding full bibliography for 4087164--4087165.cif.	4087164.cif
193667	2017-03-05	cif/ Adding structures of 4087164, 4087165 via cif-deposit CGI script.	4087164.cif