Crystallography Open Database

Information card for entry 7036637

Preview

Coordinates	7036637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 I4 N4
Calculated formula	C6 H10 I4 N4
SMILES	c1[nH][nH+]cc1.c1c[nH][nH+]c1.[I-].II.[I-]
Title of publication	Unprecedented transformation of [I(-)·I3(-)] to [I4(2-)] polyiodides in the solid state: structures, phase transitions and characterization of dipyrazolium iodide triiodide.
Authors of publication	Węcławik, M; Szklarz, P.; Medycki, W.; Janicki, R.; Piecha-Bisiorek, A; Zieliński, P; Jakubas, R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	42
Pages of publication	18447 - 18458
a	13.884 ± 0.004 Å
b	27.64 ± 0.008 Å
c	7.651 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2936.1 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7036637.cif
171278	2015-12-09	cif/ Updating files of 7036637, 7036638 Original log message: Adding full bibliography for 7036637--7036638.cif.	7036637.cif
158269	2015-09-24	cif/ Adding structures of 7036637, 7036638 via cif-deposit CGI script.	7036637.cif