Crystallography Open Database

Information card for entry 1574168

Preview

Coordinates	1574168.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(NDipp)2(CMe)2CH]Ga(O2C)2As{[N(2,6-iPr-C6H3)]2(CH2)2}
Formula	C57 H79 As Ga N4 O4 P
Calculated formula	C57 H79 As Ga N4 O4 P
SMILES	P1([As]2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C(=O)O[Ga]2(OC1=O)[N](=C(C=C(N2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Reactivity of an arsanyl-phosphagallene: decarbonylation of CO2 and COS to form phosphaketenes
Authors of publication	Szych, Lilian S.; Bresien, Jonas; Fischer, Lukas; Ernst, Moritz J.; Goicoechea, Jose M.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7397 - 7410
a	16.3651 ± 0.0001 Å
b	18.4812 ± 0.0001 Å
c	18.6521 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5641.27 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
300587 (current)	2025-07-06	cif/ Updating files of 1574160, 1574161, 1574162, 1574163, 1574164, 1574165, 1574166, 1574167, 1574168, 1574169 Original log message: Adding full bibliography for 1574160--1574169.cif.	1574168.cif
298476	2025-03-18	cif/ Adding structures of 1574160, 1574161, 1574162, 1574163, 1574164, 1574165, 1574166, 1574167, 1574168, 1574169 via cif-deposit CGI script.	1574168.cif