Crystallography Open Database

Information card for entry 7027580

Preview

Coordinates	7027580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 I6 P S
Calculated formula	C18 H15 I6 P S
Title of publication	A new assembly of diiodine molecules at the triphenylphosphine sulfide template †
Authors of publication	Arca, Massimiliano; Demartin, Francesco; Devillanova, Francesco A.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	3069
a	13.335 ± 0.006 Å
b	9.672 ± 0.003 Å
c	21.022 ± 0.005 Å
α	90°
β	102.87 ± 0.03°
γ	90°
Cell volume	2643.2 ± 1.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for all reflections	1.681
Goodness-of-fit parameter for significantly intense reflections	1.904
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
288193 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name.	7027580.cif
179981	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027580.cif
95496	2014-01-28	cif/ Adding structures of 7027580 via cif-deposit CGI script.	7027580.cif