Crystallography Open Database

Information card for entry 1517089

Preview

Coordinates	1517089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.5 H2 Cl5 N3 O2
Calculated formula	C10.5 H2 Cl5 N3 O2
Title of publication	Perchloro-2,5,8-triazaphenalenyl radical.
Authors of publication	Zheng, Shijun; Thompson, Joe D.; Tontcheva, Ana; Khan, Saeed I.; Rubin, Yves
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	9
Pages of publication	1861 - 1863
a	6.9473 ± 0.0016 Å
b	6.2385 ± 0.0015 Å
c	15.819 ± 0.004 Å
α	100.097 ± 0.004°
β	97.56 ± 0.004°
γ	104.412 ± 0.004°
Cell volume	642.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1561
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517089.cif
120062	2014-07-11	cif/ Adding structures of 1517088, 1517089 via cif-deposit CGI script.	1517089.cif