Crystallography Open Database

Information card for entry 4087263

Preview

Coordinates	4087263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Ca N2 O3
Calculated formula	C40 H44 Ca N2 O3
Title of publication	s-Block Metal Dibenzoazepinate Complexes: Evidence for Mg‒Alkene Encapsulation
Authors of publication	Freitag, Benjamin; Elsen, Holger; Pahl, Jürgen; Ballmann, Gerd; Herrera, Alberto; Dorta, Romano; Harder, Sjoerd
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	9
Pages of publication	1860
a	22.2869 ± 0.0005 Å
b	15.1455 ± 0.0002 Å
c	22.4287 ± 0.0005 Å
α	90°
β	118.294 ± 0.003°
γ	90°
Cell volume	6666.2 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0452
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
197474 (current)	2017-06-05	cif/ Updating files of 4087263, 4087264, 4087265, 4087266 Original log message: Adding full bibliography for 4087263--4087266.cif.	4087263.cif
195730	2017-04-25	cif/ Adding structures of 4087263, 4087264, 4087265, 4087266 via cif-deposit CGI script.	4087263.cif