Crystallography Open Database

Information card for entry 4349529

Preview

Coordinates	4349529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N2 O2 P S2
Calculated formula	C23 H25 N2 O2 P S2
SMILES	P(=S)(NC(=S)Nc1c2ccc3cccc4ccc(cc1)c2c34)(OC(C)C)OC(C)C
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	10.244 ± 0.002 Å
b	10.4376 ± 0.0019 Å
c	11.148 ± 0.002 Å
α	104.961 ± 0.015°
β	90.25 ± 0.016°
γ	103.255 ± 0.015°
Cell volume	1118.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
265221 (current)	2021-05-14	cif/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 1552230, 1562082, 4349529, 7059902.	4349529.cif
234858	2019-11-23	cif/ Adding structures of 4349529, 4349530 via cif-deposit CGI script.	4349529.cif