Crystallography Open Database

Information card for entry 1568123

Preview

Coordinates	1568123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H17 Al N Na O
Calculated formula	C11 H17 Al N Na O
Title of publication	Alkali metal⋯methyl short contacts in aluminates: more than agostic interactions.
Authors of publication	Damián, Jesús; Rentero, Christian; Echeverría, Jorge; Mosquera, Marta E. G.
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	244
Journal issue	0
Pages of publication	294 - 305
a	9.5855 ± 0.0004 Å
b	11.0763 ± 0.0005 Å
c	13.1896 ± 0.0007 Å
α	90°
β	99.386 ± 0.004°
γ	90°
Cell volume	1381.62 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0754
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
286132 (current)	2023-09-05	cif/ Updating files of 1568123 Original log message: Adding full bibliography for 1568123.cif.	1568123.cif
279881	2022-12-14	cif/ Adding structures of 1568123 via cif-deposit CGI script.	1568123.cif