Crystallography Open Database

Information card for entry 1577445

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

Structure parameters

Formula	C165 H225 Na7 O3
Calculated formula	C165 H225 Na7 O3
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	16.2185 ± 0.001 Å
b	34.799 ± 0.002 Å
c	27.2802 ± 0.0019 Å
α	90°
β	102.583 ± 0.007°
γ	90°
Cell volume	15026.8 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2274
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1577445.cif