Crystallography Open Database

Information card for entry 1577444

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H81 Ca Na
Calculated formula	C63 H81 Ca Na
Title of publication	Highly regio- and E-stereoselective C=C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better
Authors of publication	Koshelev, Ivan V.; Selikhov, Alexander N.; Cherkasov, Anton; Aysin, Rinat R.; Trifonov, Alexander A.
Journal of publication	Chemical Science
Year of publication	2026
a	11.8319 ± 0.0003 Å
b	16.0165 ± 0.0005 Å
c	16.8588 ± 0.0005 Å
α	63.424 ± 0.003°
β	77.319 ± 0.003°
γ	69.659 ± 0.003°
Cell volume	2671.28 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
306664 (current)	2026-06-27	cif/ Adding structures of 1577444, 1577445, 1577446 via cif-deposit CGI script.	1577444.cif