Crystallography Open Database

Information card for entry 1574162

Preview

Coordinates	1574162.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[{N(2,6-iPr-C6H3)}2(CMe)2CH]Ga(PCO)OAs[{N(2,6-iPr-C6H3)}2(CH2)2]*hex
Formula	C62 H93 As Ga N4 O2 P
Calculated formula	C62 H93 As Ga N4 O2 P
SMILES	[Ga]1(O[As]2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)P=C=O.CCCCCC
Title of publication	Reactivity of an Arsanyl-Phosphagallene: Decarbonylation of CO2 and COS to Form Phosphaketenes
Authors of publication	Szych, Lilian; Bresien, Jonas; Fischer, Lukas; Ernst, Moritz J.; Goicoechea, Jose M.
Journal of publication	Chemical Science
Year of publication	2025
a	13.3562 ± 0.0001 Å
b	24.7151 ± 0.0002 Å
c	18.592 ± 0.0001 Å
α	90°
β	91.831 ± 0.001°
γ	90°
Cell volume	6134.08 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0323
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298476 (current)	2025-03-18	cif/ Adding structures of 1574160, 1574161, 1574162, 1574163, 1574164, 1574165, 1574166, 1574167, 1574168, 1574169 via cif-deposit CGI script.	1574162.cif