Crystallography Open Database

Information card for entry 1557199

Preview

Coordinates	1557199.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Triiodo)[tris(dimethylamino)phosphaneselenide]iodine(I)
Formula	C6 H18 I4 N3 P Se
Calculated formula	C6 I4 N3 P Se
SMILES	I[Se][P+](N(C)C)(N(C)C)N(C)C.I[I-]I
Title of publication	Three-Center, Four-Electron Bonding and Structural Characteristics of Two-Coordinate Iodine(I) Complexes with Halogen and Chalcogen Ligands. Synthesis, Spectroscopic Characterization and X-Ray Structural Studies of (Triiodo)[tris(dimethylamino)phosphaneselenide]iodine(I) and Bis{(triiodo)[tri(N-morpholyl)phosphaneselenide]iodine(I)}/Diiodine Molecular Complex
Authors of publication	Rudd, Martin D.; Lindeman, Sergey V.; Husebye, Steinar
Journal of publication	Acta Chemica Scandinavica
Year of publication	1997
Journal volume	51
Pages of publication	689 - 708
a	14.003 ± 0.004 Å
b	10.958 ± 0.002 Å
c	11.801 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1810.8 ± 0.7 Å³
Ambient diffraction temperature	103 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	9.0729
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	0.617
Diffraction radiation probe	x-ray
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
247409 (current)	2020-01-31	cif/ Adding structures of 1557199 via cif-deposit CGI script.	1557199.cif