Crystallography Open Database

Information card for entry 1550874

Preview

Coordinates	1550874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 N4 Na2 P2
Calculated formula	C56 H56 N4 Na2 P2
SMILES	P1(=[N]([C@@H](c2ccccc2)C)[Na]2[N]3(P(c4ccccc4)(c4ccccc4)=[N]2([Na]3N1[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C)[C@@H](c1ccccc1)C)(c1ccccc1)c1ccccc1
Title of publication	Alkali metal complexes of an enantiopure iminophosphonamide ligand with bright delayed fluorescence
Authors of publication	Feuerstein, Thomas J.; Goswami, Bhupendra; Rauthe, Pascal; Köppe, Ralf; Lebedkin, Sergei; Kappes, Manfred M.; Roesky, Peter W.
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	18
Pages of publication	4742 - 4749
a	11.854 ± 0.002 Å
b	18.092 ± 0.004 Å
c	12.986 ± 0.003 Å
α	90°
β	116.13 ± 0.03°
γ	90°
Cell volume	2500.4 ± 1.1 Å³
Cell temperature	210 K
Ambient diffraction temperature	210 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.83
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1550874.cif
214573	2019-04-10	cif/ Adding structures of 1550872, 1550873, 1550874, 1550875, 1550876, 1550877 via cif-deposit CGI script.	1550874.cif