Crystallography Open Database

Information card for entry 4517152

Preview

Coordinates	4517152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H49 Al N6 O
Calculated formula	C34 H49 Al N6 O
SMILES	[Al]1(C)(C)[n]2c(cc(C)n2C(C(c2ccc(cc2)N(CC)CC)(c2ccc(cc2)N(CC)CC)O1)n1c(C)cc(C)n1)C
Title of publication	Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
Authors of publication	de la Cruz-Martínez, Felipe; Martínez de Sarasa Buchaca, Marc; Martínez, Javier; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio; Castro-Osma, José A.; Lara-Sánchez, Agustín
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2019
a	9.512 ± 0.003 Å
b	11.725 ± 0.003 Å
c	17.418 ± 0.005 Å
α	98.197 ± 0.003°
β	104.309 ± 0.003°
γ	97.372 ± 0.003°
Cell volume	1835.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1662
Residual factor for significantly intense reflections	0.1146
Weighted residual factors for significantly intense reflections	0.2744
Weighted residual factors for all reflections included in the refinement	0.3031
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243792 (current)	2019-11-28	cif/ Adding structures of 4517152 via cif-deposit CGI script.	4517152.cif