Crystallography Open Database

Information card for entry 7705007

Preview

Coordinates	7705007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H77 P Pt S2
Calculated formula	C52 H77 P Pt S2
SMILES	[Pt]123(Sc4c(c5ccc([cH]3[cH]25)c2c(S1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	A four-parameter system for rationalising the electronic properties of transition metal-radical ligand complexes.
Authors of publication	Mews, N. M.; Reimann, M.; Hörner, G; Kaupp, M.; Schubert, H.; Berkefeld, A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	28
Pages of publication	9735 - 9742
a	9.8047 ± 0.0005 Å
b	11.4455 ± 0.0005 Å
c	21.248 ± 0.0009 Å
α	87.825 ± 0.002°
β	85.279 ± 0.002°
γ	81.634 ± 0.002°
Cell volume	2350.25 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
254791 (current)	2020-08-05	cif/ Adding structures of 7705007, 7705008, 7705009, 7705010, 7705011, 7705012, 7705013, 7705014, 7705015 via cif-deposit CGI script.	7705007.cif