Crystallography Open Database

Information card for entry 7709521

Preview

Coordinates	7709521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 N3 Na O3 Se
Calculated formula	C48 H58 N3 Na O3 Se
SMILES	[Na]1234([O](c5c(N4C(=[Se])C4([NH]2c2c(cccc2C(C)C)C(C)C)C(=[N]3c2c(cccc2C(C)C)C(C)C)c2c3c4cccc3ccc2)cccc5)C)[O](C)CC[O]1C
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	10.4126 ± 0.0002 Å
b	21.5074 ± 0.0005 Å
c	39.7104 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	8893.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0621
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
272984 (current)	2022-02-16	cif/ Adding structures of 7709521, 7709522, 7709523, 7709524, 7709525, 7709526, 7709527, 7709528 via cif-deposit CGI script.	7709521.cif