Crystallography Open Database

Information card for entry 1575573

Preview

Coordinates	1575573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H144 Ca2 I2 N4
Calculated formula	C92 H144 Ca2 I2 N4
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	21.0407 ± 0.0003 Å
b	20.0279 ± 0.0002 Å
c	20.3948 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	8594.39 ± 0.17 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1575573.cif
301937	2025-08-30	cif/ Adding structures of 1575569, 1575570, 1575571, 1575572, 1575573, 1575574, 1575575, 1575576, 1575577 via cif-deposit CGI script.	1575573.cif