Crystallography Open Database

Information card for entry 7039939

Preview

Coordinates	7039939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 Ni P4 S6
Calculated formula	C50 H42 Ni P4 S6
SMILES	P(=S)(c1ccccc1)([C@@H]1P(c2ccccc2)(c2ccccc2)=[S][Ni]2([S]=P(c3ccccc3)(c3ccccc3)[C@H](P(=S)(c3ccccc3)c3ccccc3)S2)S1)c1ccccc1
Title of publication	Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2](-): structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes.
Authors of publication	Thirumoorthi, Ramalingam; Chivers, Tristram; Häggman, Susanna; Mansikkamäki, Akseli; Morgan, Ian S.; Tuononen, Heikki M.; Lahtinen, Manu; Konu, Jari
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12691 - 12701
a	9.297 ± 0.005 Å
b	11.399 ± 0.005 Å
c	12.389 ± 0.005 Å
α	75.706 ± 0.005°
β	83.003 ± 0.005°
γ	66.213 ± 0.005°
Cell volume	1163.9 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1089
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186433 (current)	2016-09-10	cif/ Updating files of 7039937, 7039938, 7039939, 7039940 Original log message: Adding full bibliography for 7039937--7039940.cif.	7039939.cif
184543	2016-07-20	cif/ Adding structures of 7039937, 7039938, 7039939, 7039940 via cif-deposit CGI script.	7039939.cif