Crystallography Open Database

Information card for entry 4349530

Preview

Coordinates	4349530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H48 N4 Ni O4 P2 S4
Calculated formula	C46 H48 N4 Ni O4 P2 S4
SMILES	[Ni]12(SC(=[N]1P(OC(C)C)(=S)OC(C)C)Nc1c3c4c(ccc5c4c(cc3)ccc5)cc1)SC(=[N]2P(OC(C)C)(=S)OC(C)C)Nc1c2c3c(ccc4c3c(cc2)ccc4)cc1
Title of publication	An intermolecular pyrene excimer in the pyrene-labeled N-thiophosphorylated thiourea and its nickel(ii) complex
Authors of publication	Safin, Damir A.; Babashkina, Maria G.; Mitoraj, Mariusz P.; Kubisiak, Piotr; Robeyns, Koen; Bolte, Michael; Garcia, Yann
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	11
Pages of publication	1419
a	10.2046 ± 0.0006 Å
b	10.7201 ± 0.0007 Å
c	10.8463 ± 0.0005 Å
α	90.022 ± 0.005°
β	108.105 ± 0.005°
γ	105.302 ± 0.005°
Cell volume	1083.39 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.68239 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234858 (current)	2019-11-23	cif/ Adding structures of 4349529, 4349530 via cif-deposit CGI script.	4349530.cif