Crystallography Open Database

Information card for entry 4038378

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Structure parameters

Formula	C41 H30 F3 N6 O3 P S
Calculated formula	C41 H30 F3 N6 O3 P S
SMILES	P(n1nc(cc1c1ccccc1)c1ccccc1)(n1nc(cc1c1ccccc1)c1ccccc1)c1[n+](cccc1)c1ncccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Toward N,P-Doped π-Extended PAHs: A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts.
Authors of publication	Schoemaker, Robin; Schwedtmann, Kai; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weigand, Jan J.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.79642 ± 0.0001 Å
b	19.3254 ± 0.0002 Å
c	42.267 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	7185.15 ± 0.15 Å³
Cell temperature	99.99 ± 0.18 K
Ambient diffraction temperature	99.99 ± 0.18 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038378.cif
252122	2020-05-17	cif/ Adding structures of 4038378 via cif-deposit CGI script.	4038378.cif