Crystallography Open Database

Information card for entry 1552449

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Structure parameters

Formula	C41 H49 N2 P3
Calculated formula	C41 H49 N2 P3
SMILES	c1(c2ccc(cc2)C)[n+](c2c(n1c1c(cccc1C(C)C)C(C)C)[P-]P=P2)c1c(cccc1C(C)C)C(C)C.c1cc(C)ccc1
Title of publication	Direct functionalization of white phosphorus with anionic dicarbenes and mesoionic carbenes: Facile access to 1,2,3-triphosphol-2-ides
Authors of publication	Ghadwal, Rajendra S.; Rottschäfer, Dennis; Blomeyer, Sebastian; Neumann, Beate; Stammler, Georg
Journal of publication	Chemical Science
Year of publication	2019
a	11.1499 ± 0.0005 Å
b	17.6614 ± 0.0008 Å
c	19.2232 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3785.5 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552449.cif
219431	2019-10-19	cif/ Adding structures of 1552447, 1552448, 1552449, 1552450, 1552451, 1552452, 1552453, 1552454 via cif-deposit CGI script.	1552449.cif