Crystallography Open Database

Information card for entry 1575574

Preview

Coordinates	1575574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H89 Ca I N2 O
Calculated formula	C52 H89 Ca I N2 O
Title of publication	Trends in benzene inverse sandwich complexes of the alkaline-earth metals Mg, Ca, Sr and Ba.
Authors of publication	Jędrzkiewicz, Dawid; Morasch, Michael; Townrow, Oliver P. E.; Rösch, Bastian; Langer, Jens; Mathe, Zachary; Harder, Sjoerd
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	38
Pages of publication	17793 - 17802
a	17.1405 ± 0.0003 Å
b	16.1273 ± 0.0003 Å
c	37.6114 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	10396.9 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302556 (current)	2025-10-06	cif/ Updating files of 1575569, 1575570, 1575571, 1575572, 1575573, 1575574, 1575575, 1575576, 1575577 Original log message: Adding full bibliography for 1575569--1575577.cif.	1575574.cif
301937	2025-08-30	cif/ Adding structures of 1575569, 1575570, 1575571, 1575572, 1575573, 1575574, 1575575, 1575576, 1575577 via cif-deposit CGI script.	1575574.cif