Crystallography Open Database

Information card for entry 7709524

Preview

Coordinates	7709524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H70 Mg2 N6 O2 Se2
Calculated formula	C74 H70 Mg2 N6 O2 Se2
SMILES	[Mg]123([Se]C4=[N]5[Mg]([Se]C(=[N]2c2ccccc2[O]1C)C1=C(N3c2c(cccc2C(C)C)C(C)C)c2c3c1cccc3ccc2)([O](c1c5cccc1)C)(N(C1=C4c2c3c1cccc3ccc2)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)[n]1ccccc1
Title of publication	Cycloaddition of isoselenocyanates to sodium and magnesium metallacycles
Authors of publication	Dodonov, Vladimir Alekseevich; Kushnerova, Olga A.; Rumyantcev, Roman V.; Novikov, Alexander S.; Osmanov, Vladimir K.; Fedushkin, Igor Leonidovich
Journal of publication	Dalton Transactions
Year of publication	2022
a	13.5189 ± 0.0009 Å
b	14.4611 ± 0.0011 Å
c	18.747 ± 0.002 Å
α	76.429 ± 0.008°
β	72.949 ± 0.008°
γ	63.25 ± 0.007°
Cell volume	3106.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1874
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272984 (current)	2022-02-16	cif/ Adding structures of 7709521, 7709522, 7709523, 7709524, 7709525, 7709526, 7709527, 7709528 via cif-deposit CGI script.	7709524.cif