Crystallography Open Database

Information card for entry 4087165

Preview

Coordinates	4087165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H55 Al N4
Calculated formula	C44 H55 Al N4
SMILES	[Al]12(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)N(C=CN(C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	21.1542 ± 0.0002 Å
b	15.35141 ± 0.00013 Å
c	26.8601 ± 0.0003 Å
α	90°
β	102.81 ± 0.001°
γ	90°
Cell volume	8505.62 ± 0.15 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
254835 (current)	2020-08-05	cif/4 Fixing Z values and formulae	4087165.cif
194869	2017-04-04	cif/ Updating files of 4087164, 4087165 Original log message: Adding full bibliography for 4087164--4087165.cif.	4087165.cif
193667	2017-03-05	cif/ Adding structures of 4087164, 4087165 via cif-deposit CGI script.	4087165.cif