Crystallography Open Database

Information card for entry 7039322

Preview

Coordinates	7039322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H3 I2 N3
Calculated formula	C3 H3 I2 N3
Title of publication	Mono- and diiodo-1,2,3-triazoles and their mono nitro derivatives.
Authors of publication	Chand, Deepak; He, Chunlin; Hooper, Joseph P.; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	23
Pages of publication	9684 - 9688
a	11.4559 ± 0.0008 Å
b	4.1982 ± 0.0003 Å
c	7.7048 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	370.56 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0187
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0453
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
185522 (current)	2016-08-07	cif/ Updating files of 7039322, 7039323, 7039324, 7039325 Original log message: Adding full bibliography for 7039322--7039325.cif.	7039322.cif
183070	2016-05-21	cif/ Adding structures of 7039322, 7039323, 7039324, 7039325 via cif-deposit CGI script.	7039322.cif