Crystallography Open Database

Information card for entry 4514924

Preview

Coordinates	4514924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.51 H46.04 B18 Cl18 O2.49 P2 Pd2
Calculated formula	C38.51 H46.04 B18 Cl18 O2.49 P2 Pd2
Title of publication	Characterization of Reactive Organometallic Species via MicroED.
Authors of publication	Jones, Christopher G.; Asay, Matthew; Kim, Lee Joon; Kleinsasser, Jack F.; Saha, Ambarneil; Fulton, Tyler J.; Berkley, Kevin R.; Cascio, Duilio; Malyutin, Andrey G.; Conley, Matthew P.; Stoltz, Brian M.; Lavallo, Vincent; Rodríguez, José A; Nelson, Hosea M.
Journal of publication	ACS central science
Year of publication	2019
Journal volume	5
Journal issue	9
Pages of publication	1507 - 1513
a	15.4952 ± 0.0004 Å
b	15.2588 ± 0.0004 Å
c	27.3371 ± 0.0007 Å
α	90°
β	91.4479 ± 0.0012°
γ	90°
Cell volume	6461.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
220086 (current)	2019-10-28	cif/ Adding structures of 4514924 via cif-deposit CGI script.	4514924.cif