Crystallography Open Database

Information card for entry 7714926

Preview

Coordinates	7714926.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DB-558
Formula	C31 H26 Cl2 Cr F3 N2 O8 P S
Calculated formula	C31 H26 Cl2 Cr F3 N2 O8 P S
SMILES	[Cr]([P](n1c[n+](cc1)C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].ClCCl.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Access to ligand-stabilized PH-containing phosphenium complexes.
Authors of publication	Biskup, David; Schnakenburg, Gregor; Espinosa Ferao, Arturo; Streubel, Rainer
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	6
Pages of publication	2517 - 2525
a	8.5285 ± 0.0006 Å
b	12.2121 ± 0.0009 Å
c	17.7662 ± 0.0012 Å
α	69.997 ± 0.005°
β	78.901 ± 0.005°
γ	79.928 ± 0.006°
Cell volume	1694.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1047
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1777
Weighted residual factors for all reflections included in the refinement	0.2061
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290176 (current)	2024-03-04	cif/ Updating files of 7714921, 7714922, 7714923, 7714924, 7714925, 7714926, 7714927, 7714928 Original log message: Adding full bibliography for 7714921--7714928.cif.	7714926.cif
288706	2024-01-06	cif/ Adding structures of 7714921, 7714922, 7714923, 7714924, 7714925, 7714926, 7714927, 7714928 via cif-deposit CGI script.	7714926.cif