Crystallography Open Database

Information card for entry 7110574

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Structure parameters

Formula	C9 H21 I7 P Se
Calculated formula	C9 H21 I7 P Se
SMILES	II.II.[I-].I[Se][P+](C(C)C)(C(C)C)C(C)C.II
Title of publication	Coordination and oxidation of phosphine selenides with iodine: from cation pairs [(R3PSe)2I+]2 to (iodoseleno)phosphonium ions [R3PSeI]+ existing as guests in polyiodide matrices
Authors of publication	Seppälä, Emma; Ruthe, Frank; Jeske, Jörg; du Mont, Wolf-W.; Jones, Peter G.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	16
Pages of publication	1471
a	50.655 ± 0.003 Å
b	15.5224 ± 0.0011 Å
c	12.5356 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	9856.6 ± 1.1 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
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	0.091
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110574.cif
181910	2016-04-06	cif/7 Fixing Z values and formulae	7110574.cif
180219	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110574.cif
95417	2014-01-28	cif/ Adding structures of 7110572, 7110573, 7110574 via cif-deposit CGI script.	7110574.cif