Crystallography Open Database

Information card for entry 2312764

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Coordinates	2312764.cif
Original IUCr paper	HTML

Structure parameters

Common name	(<i>S</i>,<i>S</i>)-Jacobsen's Ligand
Chemical name	(<i>S</i>,<i>S</i>)-(+)-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-\ butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride
Formula	C36 H54 N2 O2
Calculated formula	C36 H54 N2 O2
Title of publication	Fast event-based electron counting for small-molecule structure determination by MicroED.
Authors of publication	Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	3
a	7.16 ± 0.002 Å
b	19.44 ± 0.0019 Å
c	29.78 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4145.1 ± 1.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1707
Residual factor for significantly intense reflections	0.1167
Weighted residual factors for significantly intense reflections	0.318
Weighted residual factors for all reflections included in the refinement	0.3641
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297834 (current)	2025-02-22	cif/ Adding structures of 2312763, 2312764 via cif-deposit CGI script.	2312764.cif