Crystallography Open Database

Information card for entry 7131844

Preview

Coordinates	7131844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 Al F3 N2 O3 S
Calculated formula	C29 H42 Al F3 N2 O3 S
SMILES	S(=O)(=O)(O[AlH2]=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(F)(F)F
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	10.812 ± 0.007 Å
b	16.198 ± 0.011 Å
c	17.618 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	3085 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7131844.cif