Crystallography Open Database

Information card for entry 4514925

Preview

Coordinates	4514925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 B18 Cl18 O2 P2 Pd2
Calculated formula	C44 H56 B18 Cl18 O4 P2 Pd2
SMILES	[B]12345[B]678([B]9%10%11([B]%121([B]1%132([B]236([B]379([B]%10%121([B]%1323Cl)Cl)Cl)Cl)Cl)([C]48%11[P](c1ccccc1)(c1ccccc1)[Pd](CC[Pd]1([O]2CCCC2)[P]([C]234[B]678([B]9%102([B]2%113([B]346([B]467([B]789([B]8%102([B]%1134([B]678Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)[Cl]1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[Cl]5)Cl)Cl)Cl.C1CCCO1.C1CCCO1
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	13.05 ± 0.003 Å
b	12.04 ± 0.002 Å
c	13.06 ± 0.003 Å
α	107.57 ± 0.03°
β	91.15 ± 0.03°
γ	123.19 ± 0.03°
Cell volume	1592.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2155
Residual factor for significantly intense reflections	0.1822
Weighted residual factors for significantly intense reflections	0.3798
Weighted residual factors for all reflections included in the refinement	0.4004
Goodness-of-fit parameter for all reflections included in the refinement	1.929
Diffraction radiation wavelength	0.01969 Å
Diffraction radiation type	300KeVelectrons
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220087 (current)	2019-10-28	cif/ Adding structures of 4514925 via cif-deposit CGI script.	4514925.cif