Crystallography Open Database

Information card for entry 7131843

Preview

Coordinates	7131843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Al Br3 N2
Calculated formula	C28 H40 Al Br3 N2
SMILES	Br[Al](Br)(Br)=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	On the competition between six-membered and five-membered NHC towards alane centered ring expansion.
Authors of publication	Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Ravindranathan, Sapna; Gonnade, Rajesh G.; Sen, Sakya S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	55
Pages of publication	8540 - 8543
a	21.7906 ± 0.0014 Å
b	17.5474 ± 0.0011 Å
c	17.0364 ± 0.0012 Å
α	90°
β	111.758 ± 0.002°
γ	90°
Cell volume	6050.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1452
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
285064 (current)	2023-07-07	cif/ Adding structures of 7131842, 7131843, 7131844 via cif-deposit CGI script.	7131843.cif