Crystallography Open Database

Information card for entry 7130996

Preview

Coordinates	7130996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H68 Cl Np2 O2 P5
Calculated formula	C47 H68 Cl Np2 O2 P5
SMILES	[Np]123456789([Cl][Np]%10%11%12%13%14%15%16%17([p]%18[c]%10([c]%11([c]%12([c]%13%18C)C)C)C)([p]%10[c]%17([c]%16([c]%15([c]%14%10C)C)C)C)[O]=P%10(O1)C(=C(C(=C%10C)C)C)C)([p]1[c]2([c]3([c]4([c]51C)C)C)C)[p]1[c]6([c]7([c]8([c]91C)C)C)C.Cc1ccccc1
Title of publication	Isostructural σ-hydrocarbyl phospholide complexes of uranium, neptunium, and plutonium
Authors of publication	Černá, Michaela; Seed, John A.; Garrido Fernandez, Sara; Janicke, Michael T.; Scott, Brian L.; Whitehead, George F. S.; Gaunt, Andrew J.; Goodwin, Conrad A. P.
Journal of publication	Chemical Communications
Year of publication	2022
a	11.1814 ± 0.0003 Å
b	13.0223 ± 0.0004 Å
c	17.8428 ± 0.0004 Å
α	76.498 ± 0.003°
β	81.654 ± 0.002°
γ	85.265 ± 0.003°
Cell volume	2496.29 ± 0.12 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
279263 (current)	2022-11-15	cif/ Adding structures of 7130987, 7130988, 7130989, 7130990, 7130991, 7130992, 7130993, 7130994, 7130995, 7130996, 7130997, 7130998, 7130999 via cif-deposit CGI script.	7130996.cif